2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide

C12H17NO2S2 — CID 97088499

IUPAC2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide
SMILESCSCC(=O)N[C@@H](C)c1ccc([S@](C)=O)cc1
InChIInChI=1S/C12H17NO2S2/c1-9(13-12(14)8-16-2)10-4-6-11(7-5-10)17(3)15/h4-7,9H,8H2,1-3H3,(H,13,14)/t9-,17-/m0/s1
InChIKeyHTQBMYLCKAQZEA-XYZCENFISA-N
MW271.41 g/mol
LogP1.96
Rot. Bonds5

About 2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide

2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide (PubChem CID 97088499) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide
PubChem CID97088499
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide
SMILESCSCC(=O)N[C@@H](C)c1ccc([S@](C)=O)cc1
InChIInChI=1S/C12H17NO2S2/c1-9(13-12(14)8-16-2)10-4-6-11(7-5-10)17(3)15/h4-7,9H,8H2,1-3H3,(H,13,14)/t9-,17-/m0/s1
InChIKeyHTQBMYLCKAQZEA-XYZCENFISA-N
XLogP1.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]acetamide
CID 97088501
3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid
CID 77021756
(1S)-N-methyl-1-[4-[(S)-methylsulfinyl]phenyl]ethanamine
CID 95757276
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfinylbenzamide
CID 78797054
3-[(3,4-dimethylphenyl)sulfonylamino]-N-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]propanamide
CID 97070859
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[methyl-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]acetamide
CID 98768521
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368319
N-(1-phenylethyl)-2-phenylsulfanylacetamide
CID 2889950
N-[1-(4-methylsulfanylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79285008
2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylacetamide
CID 47030874
N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
CID 71909440

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide?
The IUPAC name of 2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide (CID 97088499) is 2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide?
The canonical SMILES for 2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide is CSCC(=O)N[C@@H](C)c1ccc([S@](C)=O)cc1.
What is the InChIKey of 2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide?
The InChIKey is HTQBMYLCKAQZEA-XYZCENFISA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-9(13-12(14)8-16-2)10-4-6-11(7-5-10)17(3)15/h4-7,9H,8H2,1-3H3,(H,13,14)/t9-,17-/m0/s1.
What are the key properties of 2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide?
2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide has a molecular weight of 271.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 97088499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).