N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide

C13H19NO2S — CID 107323824

IUPACN-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCCCCO
InChIInChI=1S/C13H19NO2S/c1-10-5-6-11(17)9-12(10)13(16)14-7-3-2-4-8-15/h5-6,9,15,17H,2-4,7-8H2,1H3,(H,14,16)
InChIKeyCKACNMLQGCURMM-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.18
Rot. Bonds6

About N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide

N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide (PubChem CID 107323824) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
PubChem CID107323824
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCCCCCO
InChIInChI=1S/C13H19NO2S/c1-10-5-6-11(17)9-12(10)13(16)14-7-3-2-4-8-15/h5-6,9,15,17H,2-4,7-8H2,1H3,(H,14,16)
InChIKeyCKACNMLQGCURMM-UHFFFAOYSA-N
XLogP2.18
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
5-fluoro-N-(6-hydroxyhexyl)-2-methylbenzamide
CID 103919616
N-[3-(ethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107023995
2-methyl-N-(3-sulfamoylpropyl)-5-sulfanylbenzamide
CID 107027336
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
2-fluoro-N-(3-hydroxypropyl)-5-sulfanylbenzamide
CID 107028407
2-methyl-N-(3-pyrrolidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107029176
4-amino-N-(5-hydroxypentyl)-2-methylbenzamide
CID 107316298
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-5-sulfanylbenzamide
CID 107033291
N-(2-ethoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107023284
2-chloro-N-(6-hydroxyhexyl)-4,5-dimethylbenzamide
CID 110028260
2-fluoro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 113351832

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide (CID 107323824) is N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCCCCCO.
What is the InChIKey of N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide?
The InChIKey is CKACNMLQGCURMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-5-6-11(17)9-12(10)13(16)14-7-3-2-4-8-15/h5-6,9,15,17H,2-4,7-8H2,1H3,(H,14,16).
What are the key properties of N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide?
N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide has a molecular weight of 253.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxypentyl)-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107323824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).