2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone

C16H16O2S — CID 43218473

IUPAC2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSCc1ccccc1
InChIInChI=1S/C16H16O2S/c1-18-16-10-6-5-9-14(16)15(17)12-19-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyNRUBNYQYKUOXBD-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.81
Rot. Bonds6

About 2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone

2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone (PubChem CID 43218473) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone
PubChem CID43218473
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1C(=O)CSCc1ccccc1
InChIInChI=1S/C16H16O2S/c1-18-16-10-6-5-9-14(16)15(17)12-19-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyNRUBNYQYKUOXBD-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 62765201
2-(2-hydroxyethylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 43801820
2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 66125952
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
[2-(2-methoxyphenyl)-2-oxoethyl] thiocyanate
CID 91667335
2-[4-[2-(2-methoxyphenyl)-2-oxoethyl]phenyl]acetic acid
CID 158147821
2-fluoro-1-(2-methoxyphenyl)ethanone
CID 11816076
2-[(4-aminophenyl)methylsulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 94805198
N'-(2-benzylsulfanylacetyl)-5-chloro-2-methoxybenzohydrazide
CID 7784836
3-(2-methoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94688299
1-(2-methoxyphenyl)undecan-1-one
CID 63411736

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone?
The IUPAC name of 2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone (CID 43218473) is 2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone is COc1ccccc1C(=O)CSCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone?
The InChIKey is NRUBNYQYKUOXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-18-16-10-6-5-9-14(16)15(17)12-19-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone?
2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone has a molecular weight of 272.37 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 43218473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).