1-chloro-2-(methylsulfanylmethyl)benzene

C8H9ClS — CID 10997521

IUPAC1-chloro-2-(methylsulfanylmethyl)benzene
SMILESCSCc1ccccc1Cl
InChIInChI=1S/C8H9ClS/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
InChIKeyLOQLUWUFXBRUSX-UHFFFAOYSA-N
MW172.68 g/mol
LogP3.20
Rot. Bonds2

About 1-chloro-2-(methylsulfanylmethyl)benzene

1-chloro-2-(methylsulfanylmethyl)benzene (PubChem CID 10997521) has the molecular formula C8H9ClS and a molecular weight of 172.68 g/mol. Its IUPAC name is 1-chloro-2-(methylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(methylsulfanylmethyl)benzene
PubChem CID10997521
Molecular FormulaC8H9ClS
Molecular Weight172.68 g/mol
Exact Mass172.01
IUPAC Name1-chloro-2-(methylsulfanylmethyl)benzene
SMILESCSCc1ccccc1Cl
InChIInChI=1S/C8H9ClS/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3
InChIKeyLOQLUWUFXBRUSX-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.68
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(methylsulfanylmethyl)benzene?
The IUPAC name of 1-chloro-2-(methylsulfanylmethyl)benzene (CID 10997521) is 1-chloro-2-(methylsulfanylmethyl)benzene.
What is the SMILES notation for 1-chloro-2-(methylsulfanylmethyl)benzene?
The canonical SMILES for 1-chloro-2-(methylsulfanylmethyl)benzene is CSCc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(methylsulfanylmethyl)benzene?
The InChIKey is LOQLUWUFXBRUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClS/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3.
What are the key properties of 1-chloro-2-(methylsulfanylmethyl)benzene?
1-chloro-2-(methylsulfanylmethyl)benzene has a molecular weight of 172.68 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(methylsulfanylmethyl)benzene is sourced from PubChem (CID 10997521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).