1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one

C16H16O2S — CID 67135833

IUPAC1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one
SMILESCOc1cccc(S)c1C(=O)CCc1ccccc1
InChIInChI=1S/C16H16O2S/c1-18-14-8-5-9-15(19)16(14)13(17)11-10-12-6-3-2-4-7-12/h2-9,19H,10-11H2,1H3
InChIKeySLCAKFABPFIDIT-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.80
Rot. Bonds5

About 1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one

1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one (PubChem CID 67135833) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one
PubChem CID67135833
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one
SMILESCOc1cccc(S)c1C(=O)CCc1ccccc1
InChIInChI=1S/C16H16O2S/c1-18-14-8-5-9-15(19)16(14)13(17)11-10-12-6-3-2-4-7-12/h2-9,19H,10-11H2,1H3
InChIKeySLCAKFABPFIDIT-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-3-methoxyphenyl)-3-phenylpropan-1-one
CID 12503889
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-3-phenylpropan-1-one
CID 15747330
1-[2-methoxy-6-(2-phenylethyl)phenyl]ethanone
CID 102035798
1-(4-hydroxy-2-methoxyphenyl)-3-phenylpropan-1-one
CID 42607666
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009331
1-(3-fluoro-4-methoxyphenyl)-3-phenylpropan-1-one
CID 43474033
2-methoxy-6-(5-phenylpentyl)benzoic acid
CID 46735473
4-(2,6-dimethoxyphenyl)-4-oxobutanamide
CID 70615258
1-(2,6-dihydroxyphenyl)-4-phenylbutan-1-one
CID 140936056
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
1-(2,6-dimethoxyphenyl)-4-phenylbutan-1-ol
CID 115791096

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one?
The IUPAC name of 1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one (CID 67135833) is 1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one is COc1cccc(S)c1C(=O)CCc1ccccc1.
What is the InChIKey of 1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one?
The InChIKey is SLCAKFABPFIDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-18-14-8-5-9-15(19)16(14)13(17)11-10-12-6-3-2-4-7-12/h2-9,19H,10-11H2,1H3.
What are the key properties of 1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one?
1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one has a molecular weight of 272.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-6-sulfanylphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 67135833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).