1-chloro-2-methylsulfanylbenzene

C7H7ClS — CID 2737363

IUPAC1-chloro-2-methylsulfanylbenzene
SMILESCSc1ccccc1Cl
InChIInChI=1S/C7H7ClS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
InChIKeyIHLDFHCSSCVPQW-UHFFFAOYSA-N
MW158.65 g/mol
LogP3.06
Rot. Bonds1

About 1-chloro-2-methylsulfanylbenzene

1-chloro-2-methylsulfanylbenzene (PubChem CID 2737363) has the molecular formula C7H7ClS and a molecular weight of 158.65 g/mol. Its IUPAC name is 1-chloro-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-2-methylsulfanylbenzene
PubChem CID2737363
Molecular FormulaC7H7ClS
Molecular Weight158.65 g/mol
Exact Mass158.00
IUPAC Name1-chloro-2-methylsulfanylbenzene
SMILESCSc1ccccc1Cl
InChIInChI=1S/C7H7ClS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
InChIKeyIHLDFHCSSCVPQW-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.65
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylsulfanylbenzene?
The IUPAC name of 1-chloro-2-methylsulfanylbenzene (CID 2737363) is 1-chloro-2-methylsulfanylbenzene.
What is the SMILES notation for 1-chloro-2-methylsulfanylbenzene?
The canonical SMILES for 1-chloro-2-methylsulfanylbenzene is CSc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-methylsulfanylbenzene?
The InChIKey is IHLDFHCSSCVPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3.
What are the key properties of 1-chloro-2-methylsulfanylbenzene?
1-chloro-2-methylsulfanylbenzene has a molecular weight of 158.65 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylsulfanylbenzene is sourced from PubChem (CID 2737363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).