1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one

C18H18Cl2O2S — CID 12765975

IUPAC1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCC(C)(CSc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2O2S/c1-18(2,12-23-16-9-5-14(20)6-10-16)17(21)11-22-15-7-3-13(19)4-8-15/h3-10H,11-12H2,1-2H3
InChIKeyYSEHXEFOJINZSA-UHFFFAOYSA-N
MW369.31 g/mol
LogP5.76
Rot. Bonds7

About 1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one

1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one (PubChem CID 12765975) has the molecular formula C18H18Cl2O2S and a molecular weight of 369.31 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one
PubChem CID12765975
Molecular FormulaC18H18Cl2O2S
Molecular Weight369.31 g/mol
Exact Mass368.04
IUPAC Name1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one
SMILESCC(C)(CSc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H18Cl2O2S/c1-18(2,12-23-16-9-5-14(20)6-10-16)17(21)11-22-15-7-3-13(19)4-8-15/h3-10H,11-12H2,1-2H3
InChIKeyYSEHXEFOJINZSA-UHFFFAOYSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.31
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one (CID 12765975) is 1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one is CC(C)(CSc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one?
The InChIKey is YSEHXEFOJINZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O2S/c1-18(2,12-23-16-9-5-14(20)6-10-16)17(21)11-22-15-7-3-13(19)4-8-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one?
1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 369.31 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4-(4-chlorophenyl)sulfanyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 12765975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).