ZINC 4-TERT-BUTYLTHIOPHENATE

General Information

MaintermZINC 4-TERT-BUTYLTHIOPHENATE
CAS Reg.No.(or other ID)4545-30-6
Regnum 177.2600

From www.fda.gov

Computed Descriptors

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2D Structure
CID18916239
IUPAC Namezinc;4-tert-butylbenzenethiolate
InChIInChI=1S/2C10H14S.Zn/c2*1-10(2,3)8-4-6-9(11)7-5-8;/h2*4-7,11H,1-3H3;/q;;+2/p-2
InChI KeyZTZHAKLJVVVTKO-UHFFFAOYSA-L
Canonical SMILESCC(C)(C)C1=CC=C(C=C1)[S-].CC(C)(C)C1=CC=C(C=C1)[S-].[Zn+2]
Molecular FormulaC20H26S2Zn
Wikipediazinc 4-tert-butylthiophenate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight395.928
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Complexity115.0
CACTVS Substructure Key Fingerprint A A A D c e B 4 A A B g A A A C A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G A Q A A A A A D g C A W A A y A Y A A A A C A A i B C A A A C A A A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c A g M A P k A A A A A A A A A A g A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area2.0
Monoisotopic Mass394.077
Exact Mass394.077
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count23
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count3

From Pubchem

Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
SubclassPhenylpropanes
Intermediate Tree NodesNot available
Direct ParentPhenylpropanes
Alternative Parents
Molecular FrameworkNot available
SubstituentsPhenylpropane - Organic transition metal salt - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organic cation - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

From ClassyFire