N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide

C15H21NO2S — CID 80717229

IUPACN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)NCC1(CO)CC1
InChIInChI=1S/C15H21NO2S/c17-12-15(8-9-15)11-16-14(18)7-4-10-19-13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2,(H,16,18)
InChIKeyOXHHMCMEHMDSHL-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.45
Rot. Bonds8

About N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide

N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide (PubChem CID 80717229) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide
PubChem CID80717229
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC NameN-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide
SMILESO=C(CCCSc1ccccc1)NCC1(CO)CC1
InChIInChI=1S/C15H21NO2S/c17-12-15(8-9-15)11-16-14(18)7-4-10-19-13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2,(H,16,18)
InChIKeyOXHHMCMEHMDSHL-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.45
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

2-(4-phenylsulfanylbutanoylamino)acetic acid
CID 43239031
1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 43351141
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-phenylbutanamide
CID 115362564
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544551
N-(3-hydroxy-2-methylpropyl)-4-phenylsulfanylbutanamide
CID 65036802
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide
CID 115456171
N-[2-(cyclopropylamino)-2-oxoethyl]-4-phenylsulfanylbutanamide
CID 18163734
N-[(E)-pent-3-enyl]-4-phenylsulfanylbutanamide
CID 115628160
N-(2-ethylbutyl)-4-phenylsulfanylbutanamide
CID 115612600
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 111618857
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenoxypropanamide
CID 110292567

Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide (CID 80717229) is N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide is O=C(CCCSc1ccccc1)NCC1(CO)CC1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide?
The InChIKey is OXHHMCMEHMDSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c17-12-15(8-9-15)11-16-14(18)7-4-10-19-13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2,(H,16,18).
What are the key properties of N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide?
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide has a molecular weight of 279.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 80717229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).