1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone

C11H15NOS2 — CID 117355944

IUPAC1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1ccc(SC)c(SC)c1
InChIInChI=1S/C11H15NOS2/c1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3/h4-6,12H,7H2,1-3H3
InChIKeyBVWKGUMDWLEAMO-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.53
Rot. Bonds5

About 1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone

1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone (PubChem CID 117355944) has the molecular formula C11H15NOS2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone
PubChem CID117355944
Molecular FormulaC11H15NOS2
Molecular Weight241.38 g/mol
Exact Mass241.06
IUPAC Name1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone
SMILESCNCC(=O)c1ccc(SC)c(SC)c1
InChIInChI=1S/C11H15NOS2/c1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3/h4-6,12H,7H2,1-3H3
InChIKeyBVWKGUMDWLEAMO-UHFFFAOYSA-N
XLogP2.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoro-3-methylphenyl)-2-(methylamino)ethanone
CID 82075088
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 84698309
1-(3-fluoro-4-pentan-3-ylphenyl)-2-(methylamino)ethanone
CID 117347376
1-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(methylamino)ethanone
CID 117286820
2-(methylamino)-1-(4-propan-2-ylsulfanylphenyl)ethanone
CID 96672644
1-[4-(difluoromethylsulfanyl)phenyl]-2-(methylamino)ethanone
CID 117334188
1-(3,4-diethoxyphenyl)-2-(methylamino)ethanone
CID 116553831
1-[4-(1,2-dihydroxyethyl)phenyl]-2-(methylamino)ethanone
CID 117298432
2-(methylamino)-1-(3-phenylphenyl)ethanone
CID 117324006
1-(4-chloro-3-methylsulfanylphenyl)propan-1-one
CID 118854904
2-bromo-1-(4-methyl-3-methylsulfanylphenyl)ethanone
CID 12850094
1-(3-chloro-4-methylsulfonylphenyl)-2-(methylamino)ethanone
CID 117409173

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone?
The IUPAC name of 1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone (CID 117355944) is 1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone is CNCC(=O)c1ccc(SC)c(SC)c1.
What is the InChIKey of 1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone?
The InChIKey is BVWKGUMDWLEAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2/c1-12-7-9(13)8-4-5-10(14-2)11(6-8)15-3/h4-6,12H,7H2,1-3H3.
What are the key properties of 1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone?
1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone has a molecular weight of 241.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis(methylsulfanyl)phenyl]-2-(methylamino)ethanone is sourced from PubChem (CID 117355944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).