1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene

C12H15ClS — CID 165372211

IUPAC1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene
SMILESCC(C)(C)c1ccc(S/C=C/Cl)cc1
InChIInChI=1S/C12H15ClS/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-9H,1-3H3/b9-8+
InChIKeySOYOXAZCCYOITP-CMDGGOBGSA-N
MW226.77 g/mol
LogP4.79
Rot. Bonds2

About 1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene

1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene (PubChem CID 165372211) has the molecular formula C12H15ClS and a molecular weight of 226.77 g/mol. Its IUPAC name is 1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene
PubChem CID165372211
Molecular FormulaC12H15ClS
Molecular Weight226.77 g/mol
Exact Mass226.06
IUPAC Name1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene
SMILESCC(C)(C)c1ccc(S/C=C/Cl)cc1
InChIInChI=1S/C12H15ClS/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-9H,1-3H3/b9-8+
InChIKeySOYOXAZCCYOITP-CMDGGOBGSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

S-(4-tert-butylphenyl) methanethioate
CID 117033674
(4-tert-butylphenyl)sulfanyl thiohypochlorite
CID 20560485
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
CID 172516417
1-bromo-4-(4-tert-butylphenyl)sulfanylbenzene
CID 19764811
1-(4-tert-butylphenyl)-3-chloroprop-2-en-1-one
CID 167531175
1-[4-(4-tert-butylphenyl)sulfanylphenyl]ethanol
CID 63814615
1-tert-butyl-4-[(E)-1-chloroprop-1-en-2-yl]benzene
CID 147586552
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CID 86200196

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene (CID 165372211) is 1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene is CC(C)(C)c1ccc(S/C=C/Cl)cc1.
What is the InChIKey of 1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene?
The InChIKey is SOYOXAZCCYOITP-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H15ClS/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13/h4-9H,1-3H3/b9-8+.
What are the key properties of 1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene?
1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene has a molecular weight of 226.77 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(E)-2-chloroethenyl]sulfanylbenzene is sourced from PubChem (CID 165372211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).