1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one

C16H15Cl2FOS — CID 86599997

IUPAC1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one
SMILESCS(CC(=O)CF)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2FOS/c1-21(11-14(20)10-19,15-6-2-12(17)3-7-15)16-8-4-13(18)5-9-16/h2-9H,10-11H2,1H3
InChIKeyCPKBQOORTJFNOL-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.38
Rot. Bonds5

About 1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one

1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one (PubChem CID 86599997) has the molecular formula C16H15Cl2FOS and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one
PubChem CID86599997
Molecular FormulaC16H15Cl2FOS
Molecular Weight345.27 g/mol
Exact Mass344.02
IUPAC Name1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one
SMILESCS(CC(=O)CF)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2FOS/c1-21(11-14(20)10-19,15-6-2-12(17)3-7-15)16-8-4-13(18)5-9-16/h2-9H,10-11H2,1H3
InChIKeyCPKBQOORTJFNOL-UHFFFAOYSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one?
The IUPAC name of 1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one (CID 86599997) is 1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one.
What is the SMILES notation for 1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one?
The canonical SMILES for 1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one is CS(CC(=O)CF)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one?
The InChIKey is CPKBQOORTJFNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FOS/c1-21(11-14(20)10-19,15-6-2-12(17)3-7-15)16-8-4-13(18)5-9-16/h2-9H,10-11H2,1H3.
What are the key properties of 1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one?
1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one has a molecular weight of 345.27 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)-methyl-λ4-sulfanyl]-3-fluoropropan-2-one is sourced from PubChem (CID 86599997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).