4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one

C10H7ClOS2 — CID 117060094

IUPAC4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one
SMILESCc1sc(=O)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClOS2/c1-6-9(14-10(12)13-6)7-2-4-8(11)5-3-7/h2-5H,1H3
InChIKeyGVGBBHRAYFAXNT-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.80
Rot. Bonds1

About 4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one

4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one (PubChem CID 117060094) has the molecular formula C10H7ClOS2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one
PubChem CID117060094
Molecular FormulaC10H7ClOS2
Molecular Weight242.75 g/mol
Exact Mass241.96
IUPAC Name4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one
SMILESCc1sc(=O)sc1-c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClOS2/c1-6-9(14-10(12)13-6)7-2-4-8(11)5-3-7/h2-5H,1H3
InChIKeyGVGBBHRAYFAXNT-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one?
The IUPAC name of 4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one (CID 117060094) is 4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one is Cc1sc(=O)sc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one?
The InChIKey is GVGBBHRAYFAXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClOS2/c1-6-9(14-10(12)13-6)7-2-4-8(11)5-3-7/h2-5H,1H3.
What are the key properties of 4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one?
4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one has a molecular weight of 242.75 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-methyl-1,3-dithiol-2-one is sourced from PubChem (CID 117060094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).