2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one

C17H17ClO3S — CID 10449706

IUPAC2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)Sc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H17ClO3S/c1-11(22-14-7-5-13(18)6-8-14)17(19)12-4-9-15(20-2)16(10-12)21-3/h4-11H,1-3H3
InChIKeyWRGMEHJRTPYLAW-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.72
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one

2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 10449706) has the molecular formula C17H17ClO3S and a molecular weight of 336.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID10449706
Molecular FormulaC17H17ClO3S
Molecular Weight336.84 g/mol
Exact Mass336.06
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)Sc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H17ClO3S/c1-11(22-14-7-5-13(18)6-8-14)17(19)12-4-9-15(20-2)16(10-12)21-3/h4-11H,1-3H3
InChIKeyWRGMEHJRTPYLAW-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one (CID 10449706) is 2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(C(=O)C(C)Sc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is WRGMEHJRTPYLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3S/c1-11(22-14-7-5-13(18)6-8-14)17(19)12-4-9-15(20-2)16(10-12)21-3/h4-11H,1-3H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 336.84 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 10449706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).