1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene

C10H11ClS — CID 131234815

IUPAC1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene
SMILESCSC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClS/c1-12-8-2-3-9-4-6-10(11)7-5-9/h2-7H,8H2,1H3/b3-2+
InChIKeyIOSDOMYPEKBMHT-NSCUHMNNSA-N
MW198.72 g/mol
LogP3.72
Rot. Bonds3

About 1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene

1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene (PubChem CID 131234815) has the molecular formula C10H11ClS and a molecular weight of 198.72 g/mol. Its IUPAC name is 1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene
PubChem CID131234815
Molecular FormulaC10H11ClS
Molecular Weight198.72 g/mol
Exact Mass198.03
IUPAC Name1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene
SMILESCSC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClS/c1-12-8-2-3-9-4-6-10(11)7-5-9/h2-7H,8H2,1H3/b3-2+
InChIKeyIOSDOMYPEKBMHT-NSCUHMNNSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.72
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(E)-3-(4-chlorophenyl)prop-2-enyl]sulfanylethanamine
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[(E)-3-methylsulfanylprop-1-enyl]benzene
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1-chloro-4-[6-(4-chlorophenyl)hexa-1,5-dienyl]benzene
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CID 156766327
4-[5-(4-chlorophenyl)penta-1,4-dienyl]-N,N-dimethylaniline
CID 58649433
3-(4-chlorophenyl)-N,N-dimethylprop-2-en-1-amine;hydrochloride
CID 163540078
(Z)-4-(4-chlorophenyl)but-3-en-1-ol
CID 117268088
1-chloro-4-[(E)-3-(4-methylphenyl)prop-1-enyl]benzene
CID 25149973
1-chloro-4-[(E)-3-(4-methylphenyl)prop-2-enyl]benzene
CID 11379525
1-chloro-4-[3-[3-(4-chlorophenyl)prop-2-enylsulfonyl]prop-1-enyl]benzene
CID 70468430

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene?
The IUPAC name of 1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene (CID 131234815) is 1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene.
What is the SMILES notation for 1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene?
The canonical SMILES for 1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene is CSC/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene?
The InChIKey is IOSDOMYPEKBMHT-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11ClS/c1-12-8-2-3-9-4-6-10(11)7-5-9/h2-7H,8H2,1H3/b3-2+.
What are the key properties of 1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene?
1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene has a molecular weight of 198.72 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene is sourced from PubChem (CID 131234815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).