2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone

C18H20O3S — CID 67835196

IUPAC2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone
SMILESCCCOc1cccc(C(=O)C(OC)Sc2ccccc2)c1
InChIInChI=1S/C18H20O3S/c1-3-12-21-15-9-7-8-14(13-15)17(19)18(20-2)22-16-10-5-4-6-11-16/h4-11,13,18H,3,12H2,1-2H3
InChIKeyXLHBUXMUWKMCGT-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.42
Rot. Bonds8

About 2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone

2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone (PubChem CID 67835196) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone.

Molecular Properties

Compound Name2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone
PubChem CID67835196
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC Name2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone
SMILESCCCOc1cccc(C(=O)C(OC)Sc2ccccc2)c1
InChIInChI=1S/C18H20O3S/c1-3-12-21-15-9-7-8-14(13-15)17(19)18(20-2)22-16-10-5-4-6-11-16/h4-11,13,18H,3,12H2,1-2H3
InChIKeyXLHBUXMUWKMCGT-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(3-propoxyphenyl)butan-1-one
CID 115788060
3-propoxybenzamide
CID 22311435
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
propan-2-yl 3-propoxybenzoate
CID 60979538
2-(3-propoxybenzoyl)oxybenzoic acid
CID 54854800
acetyl 3-propoxybenzoate
CID 54339605
N,N-dimethyl-3-propoxybenzamide
CID 28639811
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
2-propan-2-yloxy-1-(3-propoxyphenyl)ethanone
CID 115785301
methyl 2-methyl-4-oxo-4-(3-propoxyphenyl)butanoate
CID 62495797
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
N-[4-(2-phenoxyethoxy)phenyl]-3-propoxybenzamide
CID 4960126

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone?
The IUPAC name of 2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone (CID 67835196) is 2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone.
What is the SMILES notation for 2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone?
The canonical SMILES for 2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone is CCCOc1cccc(C(=O)C(OC)Sc2ccccc2)c1.
What is the InChIKey of 2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone?
The InChIKey is XLHBUXMUWKMCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S/c1-3-12-21-15-9-7-8-14(13-15)17(19)18(20-2)22-16-10-5-4-6-11-16/h4-11,13,18H,3,12H2,1-2H3.
What are the key properties of 2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone?
2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone has a molecular weight of 316.42 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-phenylsulfanyl-1-(3-propoxyphenyl)ethanone is sourced from PubChem (CID 67835196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).