1-chloro-1,3-bis(phenylsulfanyl)propan-2-one

C15H13ClOS2 — CID 134878292

IUPAC1-chloro-1,3-bis(phenylsulfanyl)propan-2-one
SMILESO=C(CSc1ccccc1)C(Cl)Sc1ccccc1
InChIInChI=1S/C15H13ClOS2/c16-15(19-13-9-5-2-6-10-13)14(17)11-18-12-7-3-1-4-8-12/h1-10,15H,11H2
InChIKeyVQMNSYCHCVKEEY-UHFFFAOYSA-N
MW308.86 g/mol
LogP4.70
Rot. Bonds6

About 1-chloro-1,3-bis(phenylsulfanyl)propan-2-one

1-chloro-1,3-bis(phenylsulfanyl)propan-2-one (PubChem CID 134878292) has the molecular formula C15H13ClOS2 and a molecular weight of 308.86 g/mol. Its IUPAC name is 1-chloro-1,3-bis(phenylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1,3-bis(phenylsulfanyl)propan-2-one
PubChem CID134878292
Molecular FormulaC15H13ClOS2
Molecular Weight308.86 g/mol
Exact Mass308.01
IUPAC Name1-chloro-1,3-bis(phenylsulfanyl)propan-2-one
SMILESO=C(CSc1ccccc1)C(Cl)Sc1ccccc1
InChIInChI=1S/C15H13ClOS2/c16-15(19-13-9-5-2-6-10-13)14(17)11-18-12-7-3-1-4-8-12/h1-10,15H,11H2
InChIKeyVQMNSYCHCVKEEY-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,3-bis(phenylsulfanyl)propan-2-one?
The IUPAC name of 1-chloro-1,3-bis(phenylsulfanyl)propan-2-one (CID 134878292) is 1-chloro-1,3-bis(phenylsulfanyl)propan-2-one.
What is the SMILES notation for 1-chloro-1,3-bis(phenylsulfanyl)propan-2-one?
The canonical SMILES for 1-chloro-1,3-bis(phenylsulfanyl)propan-2-one is O=C(CSc1ccccc1)C(Cl)Sc1ccccc1.
What is the InChIKey of 1-chloro-1,3-bis(phenylsulfanyl)propan-2-one?
The InChIKey is VQMNSYCHCVKEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClOS2/c16-15(19-13-9-5-2-6-10-13)14(17)11-18-12-7-3-1-4-8-12/h1-10,15H,11H2.
What are the key properties of 1-chloro-1,3-bis(phenylsulfanyl)propan-2-one?
1-chloro-1,3-bis(phenylsulfanyl)propan-2-one has a molecular weight of 308.86 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,3-bis(phenylsulfanyl)propan-2-one is sourced from PubChem (CID 134878292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).