3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide

C12H17NO3S — CID 71370012

IUPAC3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide
SMILESCC(O)C(SCCO)C(=O)Nc1ccccc1
InChIInChI=1S/C12H17NO3S/c1-9(15)11(17-8-7-14)12(16)13-10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3,(H,13,16)
InChIKeyJGWSPQSJGSCPCR-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.10
Rot. Bonds6

About 3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide

3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide (PubChem CID 71370012) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide
PubChem CID71370012
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide
SMILESCC(O)C(SCCO)C(=O)Nc1ccccc1
InChIInChI=1S/C12H17NO3S/c1-9(15)11(17-8-7-14)12(16)13-10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3,(H,13,16)
InChIKeyJGWSPQSJGSCPCR-UHFFFAOYSA-N
XLogP1.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxyethylsulfanyl)-N-(3-methylphenyl)propanamide
CID 42912749
(2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-N-phenylpropanamide
CID 124595607
2,3-dihydroxy-N-phenylpropanamide;hydrate
CID 141005572
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-phenylpropanamide
CID 79248901
2-(2-hydroxyethylsulfonyl)-N-phenylpropanamide
CID 82181671
(2R)-2-amino-N-phenylpropanamide
CID 10607114
4-hydroxy-3-oxo-N-phenylpentanamide
CID 163189970
N-phenyl-3-propan-2-ylsulfanylpropanamide
CID 163921680
2-(1-hydroxypropan-2-ylamino)-N-phenylpropanamide
CID 43499919
2-(1-anilino-1-oxopropan-2-yl)oxy-N-phenylpropanamide
CID 141218606
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide?
The IUPAC name of 3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide (CID 71370012) is 3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide?
The canonical SMILES for 3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide is CC(O)C(SCCO)C(=O)Nc1ccccc1.
What is the InChIKey of 3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide?
The InChIKey is JGWSPQSJGSCPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9(15)11(17-8-7-14)12(16)13-10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3,(H,13,16).
What are the key properties of 3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide?
3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide has a molecular weight of 255.34 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxyethylsulfanyl)-N-phenylbutanamide is sourced from PubChem (CID 71370012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).