1-benzylsulfanyl-2-chloro-3-methylbenzene

C14H13ClS — CID 138676807

IUPAC1-benzylsulfanyl-2-chloro-3-methylbenzene
SMILESCc1cccc(SCc2ccccc2)c1Cl
InChIInChI=1S/C14H13ClS/c1-11-6-5-9-13(14(11)15)16-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChIKeyKGPXITJAJHSLLK-UHFFFAOYSA-N
MW248.78 g/mol
LogP4.94
Rot. Bonds3

About 1-benzylsulfanyl-2-chloro-3-methylbenzene

1-benzylsulfanyl-2-chloro-3-methylbenzene (PubChem CID 138676807) has the molecular formula C14H13ClS and a molecular weight of 248.78 g/mol. Its IUPAC name is 1-benzylsulfanyl-2-chloro-3-methylbenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-2-chloro-3-methylbenzene
PubChem CID138676807
Molecular FormulaC14H13ClS
Molecular Weight248.78 g/mol
Exact Mass248.04
IUPAC Name1-benzylsulfanyl-2-chloro-3-methylbenzene
SMILESCc1cccc(SCc2ccccc2)c1Cl
InChIInChI=1S/C14H13ClS/c1-11-6-5-9-13(14(11)15)16-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChIKeyKGPXITJAJHSLLK-UHFFFAOYSA-N
XLogP4.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.78
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
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3-benzylsulfanyl-4-methyl-1H-indole
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1-benzylsulfanyl-2-(2-benzylsulfanylphenyl)benzene
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1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
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1-benzyl-2-chloro-3-methylbenzene;isocyanic acid
CID 88621188
1-benzylsulfanyl-2-propan-2-ylbenzene
CID 54415712
1-benzylsulfanyl-3-chloro-2-(trifluoromethyl)benzene
CID 166081755
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]ethanamine
CID 55238285
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CID 57222449
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]-2-methylpropan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-2-chloro-3-methylbenzene?
The IUPAC name of 1-benzylsulfanyl-2-chloro-3-methylbenzene (CID 138676807) is 1-benzylsulfanyl-2-chloro-3-methylbenzene.
What is the SMILES notation for 1-benzylsulfanyl-2-chloro-3-methylbenzene?
The canonical SMILES for 1-benzylsulfanyl-2-chloro-3-methylbenzene is Cc1cccc(SCc2ccccc2)c1Cl.
What is the InChIKey of 1-benzylsulfanyl-2-chloro-3-methylbenzene?
The InChIKey is KGPXITJAJHSLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClS/c1-11-6-5-9-13(14(11)15)16-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3.
What are the key properties of 1-benzylsulfanyl-2-chloro-3-methylbenzene?
1-benzylsulfanyl-2-chloro-3-methylbenzene has a molecular weight of 248.78 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2-chloro-3-methylbenzene is sourced from PubChem (CID 138676807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).