3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide

C16H25NO2S — CID 107300545

IUPAC3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide
SMILESCc1ccc(SCCC(=O)NCCCC(C)O)cc1C
InChIInChI=1S/C16H25NO2S/c1-12-6-7-15(11-13(12)2)20-10-8-16(19)17-9-4-5-14(3)18/h6-7,11,14,18H,4-5,8-10H2,1-3H3,(H,17,19)
InChIKeyIPYHQQFUUBVLCX-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.06
Rot. Bonds8

About 3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide

3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide (PubChem CID 107300545) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide
PubChem CID107300545
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide
SMILESCc1ccc(SCCC(=O)NCCCC(C)O)cc1C
InChIInChI=1S/C16H25NO2S/c1-12-6-7-15(11-13(12)2)20-10-8-16(19)17-9-4-5-14(3)18/h6-7,11,14,18H,4-5,8-10H2,1-3H3,(H,17,19)
InChIKeyIPYHQQFUUBVLCX-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.06
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

3-(3,4-dimethylphenyl)sulfanyl-N-(3-hydroxy-2-methylpropyl)propanamide
CID 65034689
3-(3,4-dimethylphenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120832196
N-(4-hydroxypentyl)-4-phenylsulfanylbutanamide
CID 107300336
3-(3,4-dimethylphenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115628128
N-[(2R)-butan-2-yl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 94006127
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 112814079
N-(2-amino-2-methylpropyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 119629181
3-(3,4-dimethylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]propanamide
CID 8573456
3-(3,4-dimethylphenyl)sulfanyl-N-[3-(2-oxoazepan-1-yl)propyl]propanamide
CID 78791575
3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 51247309
3-(3,4-dimethylphenyl)sulfanyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 64530017
3-(3,4-dimethylphenyl)sulfanyl-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]propanamide
CID 114751614

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide (CID 107300545) is 3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide is Cc1ccc(SCCC(=O)NCCCC(C)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide?
The InChIKey is IPYHQQFUUBVLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12-6-7-15(11-13(12)2)20-10-8-16(19)17-9-4-5-14(3)18/h6-7,11,14,18H,4-5,8-10H2,1-3H3,(H,17,19).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide?
3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide has a molecular weight of 295.45 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-N-(4-hydroxypentyl)propanamide is sourced from PubChem (CID 107300545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).