1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one

C15H12Cl2OS2 — CID 3044751

IUPAC1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one
SMILESO=C(CSc1ccc(Cl)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl2OS2/c16-11-1-5-14(6-2-11)19-9-13(18)10-20-15-7-3-12(17)4-8-15/h1-8H,9-10H2
InChIKeyPOCOHBZIGLNLLJ-UHFFFAOYSA-N
MW343.30 g/mol
LogP5.45
Rot. Bonds6

About 1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one

1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one (PubChem CID 3044751) has the molecular formula C15H12Cl2OS2 and a molecular weight of 343.30 g/mol. Its IUPAC name is 1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one
PubChem CID3044751
Molecular FormulaC15H12Cl2OS2
Molecular Weight343.30 g/mol
Exact Mass341.97
IUPAC Name1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one
SMILESO=C(CSc1ccc(Cl)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C15H12Cl2OS2/c16-11-1-5-14(6-2-11)19-9-13(18)10-20-15-7-3-12(17)4-8-15/h1-8H,9-10H2
InChIKeyPOCOHBZIGLNLLJ-UHFFFAOYSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.30
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one?
The IUPAC name of 1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one (CID 3044751) is 1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one.
What is the SMILES notation for 1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one?
The canonical SMILES for 1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one is O=C(CSc1ccc(Cl)cc1)CSc1ccc(Cl)cc1.
What is the InChIKey of 1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one?
The InChIKey is POCOHBZIGLNLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2OS2/c16-11-1-5-14(6-2-11)19-9-13(18)10-20-15-7-3-12(17)4-8-15/h1-8H,9-10H2.
What are the key properties of 1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one?
1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one has a molecular weight of 343.30 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-chlorophenyl)sulfanyl]propan-2-one is sourced from PubChem (CID 3044751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).