1-chloro-4-methylsulfinylbenzene

C7H7ClOS — CID 13626

IUPAC1-chloro-4-methylsulfinylbenzene
SMILESCS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C7H7ClOS/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKeyUBDUBBTYCRJUHW-UHFFFAOYSA-N
MW174.65 g/mol
LogP2.08
Rot. Bonds1

About 1-chloro-4-methylsulfinylbenzene

1-chloro-4-methylsulfinylbenzene (PubChem CID 13626) has the molecular formula C7H7ClOS and a molecular weight of 174.65 g/mol. Its IUPAC name is 1-chloro-4-methylsulfinylbenzene.

Molecular Properties

Compound Name1-chloro-4-methylsulfinylbenzene
PubChem CID13626
Molecular FormulaC7H7ClOS
Molecular Weight174.65 g/mol
Exact Mass173.99
IUPAC Name1-chloro-4-methylsulfinylbenzene
SMILESCS(=O)c1ccc(Cl)cc1
InChIInChI=1S/C7H7ClOS/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKeyUBDUBBTYCRJUHW-UHFFFAOYSA-N
XLogP2.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.65
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylsulfinylbenzene?
The IUPAC name of 1-chloro-4-methylsulfinylbenzene (CID 13626) is 1-chloro-4-methylsulfinylbenzene.
What is the SMILES notation for 1-chloro-4-methylsulfinylbenzene?
The canonical SMILES for 1-chloro-4-methylsulfinylbenzene is CS(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylsulfinylbenzene?
The InChIKey is UBDUBBTYCRJUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClOS/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,1H3.
What are the key properties of 1-chloro-4-methylsulfinylbenzene?
1-chloro-4-methylsulfinylbenzene has a molecular weight of 174.65 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylsulfinylbenzene is sourced from PubChem (CID 13626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).