1-(3-methoxy-2-methylsulfanylphenyl)ethanone

C10H12O2S — CID 117286399

IUPAC1-(3-methoxy-2-methylsulfanylphenyl)ethanone
SMILESCOc1cccc(C(C)=O)c1SC
InChIInChI=1S/C10H12O2S/c1-7(11)8-5-4-6-9(12-2)10(8)13-3/h4-6H,1-3H3
InChIKeyXPRWCWGRSDMIGL-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.62
Rot. Bonds3

About 1-(3-methoxy-2-methylsulfanylphenyl)ethanone

1-(3-methoxy-2-methylsulfanylphenyl)ethanone (PubChem CID 117286399) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-(3-methoxy-2-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-methoxy-2-methylsulfanylphenyl)ethanone
PubChem CID117286399
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name1-(3-methoxy-2-methylsulfanylphenyl)ethanone
SMILESCOc1cccc(C(C)=O)c1SC
InChIInChI=1S/C10H12O2S/c1-7(11)8-5-4-6-9(12-2)10(8)13-3/h4-6H,1-3H3
InChIKeyXPRWCWGRSDMIGL-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

formaldehyde;bis(1-(2-methoxyphenyl)ethanone)
CID 174959963
1-[2-(chloroamino)-3-methoxyphenyl]ethanone
CID 174727261
N-(2-acetyl-6-methoxyphenyl)acetamide
CID 117295660
3-methoxy-2-methylbenzenecarboperoxoic acid
CID 174349354
1-[2-(difluoromethyl)-3-methoxyphenyl]ethanone
CID 84669251
bis(3-methoxy-2-methylphenyl)methanone
CID 139698462
1-[3-methoxy-2-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052369
bis(2-fluoro-3-methoxyphenyl)methanone
CID 70479796
(2-acetyl-3-methoxyphenyl) methanesulfonate
CID 100978812
methyl 3-methoxy-2-methylbenzoate
CID 12527049
2-acetyl-N-hydroxy-3-methoxybenzamide
CID 125496951
1-[2-[1-(2-methoxyphenyl)ethyl]phenyl]ethanone
CID 135058931

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-methylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-methoxy-2-methylsulfanylphenyl)ethanone (CID 117286399) is 1-(3-methoxy-2-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-methoxy-2-methylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-methoxy-2-methylsulfanylphenyl)ethanone is COc1cccc(C(C)=O)c1SC.
What is the InChIKey of 1-(3-methoxy-2-methylsulfanylphenyl)ethanone?
The InChIKey is XPRWCWGRSDMIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7(11)8-5-4-6-9(12-2)10(8)13-3/h4-6H,1-3H3.
What are the key properties of 1-(3-methoxy-2-methylsulfanylphenyl)ethanone?
1-(3-methoxy-2-methylsulfanylphenyl)ethanone has a molecular weight of 196.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 117286399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).