N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide

C14H21NO2S — CID 65036802

IUPACN-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide
SMILESCC(CO)CNC(=O)CCCSc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-12(11-16)10-15-14(17)8-5-9-18-13-6-3-2-4-7-13/h2-4,6-7,12,16H,5,8-11H2,1H3,(H,15,17)
InChIKeyHOMXQWVVVUGZSQ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.30
Rot. Bonds8

About N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide

N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide (PubChem CID 65036802) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide
PubChem CID65036802
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide
SMILESCC(CO)CNC(=O)CCCSc1ccccc1
InChIInChI=1S/C14H21NO2S/c1-12(11-16)10-15-14(17)8-5-9-18-13-6-3-2-4-7-13/h2-4,6-7,12,16H,5,8-11H2,1H3,(H,15,17)
InChIKeyHOMXQWVVVUGZSQ-UHFFFAOYSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylbutyl)-4-phenylsulfanylbutanamide
CID 115612600
N-(3-hydroxy-2-methylpropyl)-4-phenylbutanamide
CID 65037096
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
N-(4-hydroxy-2-methylbutyl)-2-phenylsulfanylacetamide
CID 66107710
N-[(E)-pent-3-enyl]-4-phenylsulfanylbutanamide
CID 115628160
3-(3,4-dimethylphenyl)sulfanyl-N-(3-hydroxy-2-methylpropyl)propanamide
CID 65034689
N-[2-methyl-3-(methylamino)propyl]-2-phenylsulfanylacetamide
CID 81479553
N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide
CID 54881093
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide
CID 80717229
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide (CID 65036802) is N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide is CC(CO)CNC(=O)CCCSc1ccccc1.
What is the InChIKey of N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide?
The InChIKey is HOMXQWVVVUGZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-12(11-16)10-15-14(17)8-5-9-18-13-6-3-2-4-7-13/h2-4,6-7,12,16H,5,8-11H2,1H3,(H,15,17).
What are the key properties of N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide?
N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide has a molecular weight of 267.39 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 65036802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).