[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene

C12H15ClS — CID 125477364

IUPAC[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene
SMILESCC(C)(C)/C(Cl)=C/Sc1ccccc1
InChIInChI=1S/C12H15ClS/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9-
InChIKeyFWSDGOJJENPZGF-LUAWRHEFSA-N
MW226.77 g/mol
LogP4.91
Rot. Bonds2

About [(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene

[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene (PubChem CID 125477364) has the molecular formula C12H15ClS and a molecular weight of 226.77 g/mol. Its IUPAC name is [(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene
PubChem CID125477364
Molecular FormulaC12H15ClS
Molecular Weight226.77 g/mol
Exact Mass226.06
IUPAC Name[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene
SMILESCC(C)(C)/C(Cl)=C/Sc1ccccc1
InChIInChI=1S/C12H15ClS/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9-
InChIKeyFWSDGOJJENPZGF-LUAWRHEFSA-N
XLogP4.91
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 ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 11359552
[(Z)-2-chloro-3,3-dimethylbut-1-enyl]-phenyliodanium
CID 10763951
(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile
CID 102316796
[(E)-2-ethylsulfanyl-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10683046
(Z)-1-[tert-butyl(dimethyl)silyl]-3-phenylsulfanylprop-2-en-1-one
CID 10934787
2-nitroprop-1-enylsulfanylbenzene
CID 73110356
(Z)-2-bromo-4-methyl-1-phenylsulfanylpent-1-en-3-ol
CID 11173710
tert-butyl-[(Z)-1-butyltellanyl-2-phenylsulfanylethenoxy]-dimethylsilane
CID 10321508
[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene
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[(E)-but-1-enyl]sulfanylbenzene
CID 5463005

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene?
The IUPAC name of [(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene (CID 125477364) is [(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene?
The canonical SMILES for [(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene is CC(C)(C)/C(Cl)=C/Sc1ccccc1.
What is the InChIKey of [(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene?
The InChIKey is FWSDGOJJENPZGF-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H15ClS/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9-.
What are the key properties of [(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene?
[(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene has a molecular weight of 226.77 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-chloro-3,3-dimethylbut-1-enyl]sulfanylbenzene is sourced from PubChem (CID 125477364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).