2-propylpentyl N-(3-sulfanylpropyl)carbamate

C12H25NO2S — CID 170970283

IUPAC2-propylpentyl N-(3-sulfanylpropyl)carbamate
SMILESCCCC(CCC)COC(=O)NCCCS
InChIInChI=1S/C12H25NO2S/c1-3-6-11(7-4-2)10-15-12(14)13-8-5-9-16/h11,16H,3-10H2,1-2H3,(H,13,14)
InChIKeyGCERXFORNJNHAS-UHFFFAOYSA-N
MW247.40 g/mol
LogP3.25
Rot. Bonds9

About 2-propylpentyl N-(3-sulfanylpropyl)carbamate

2-propylpentyl N-(3-sulfanylpropyl)carbamate (PubChem CID 170970283) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-propylpentyl N-(3-sulfanylpropyl)carbamate.

Molecular Properties

Compound Name2-propylpentyl N-(3-sulfanylpropyl)carbamate
PubChem CID170970283
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-propylpentyl N-(3-sulfanylpropyl)carbamate
SMILESCCCC(CCC)COC(=O)NCCCS
InChIInChI=1S/C12H25NO2S/c1-3-6-11(7-4-2)10-15-12(14)13-8-5-9-16/h11,16H,3-10H2,1-2H3,(H,13,14)
InChIKeyGCERXFORNJNHAS-UHFFFAOYSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 53.25
H-Bond Donors ≤ 52
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

methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate
CID 170970282
2-ethylhexyl N-(4-hydroxybutyl)carbamate
CID 54017196
2-iodopropyl N-butylcarbamate
CID 175153431
12-sulfanyldodecyl N-butylcarbamate
CID 102593789
2-ethylhexyl N-(2-methoxyethyl)carbamate
CID 18954420
2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
[5-methyl-6-(tetradecylcarbamoyloxy)hexyl] N-tetradecylcarbamate
CID 58283700
sodium;2-ethylhexyl N-(2-ethylhexyl)carbamate;hydride
CID 175143259
aminomethyl N-butylcarbamate
CID 139491046
[2-(butylcarbamoyloxy)-3-ethoxypropyl] N-butylcarbamate
CID 59499826
2-propylhexyl 2-methylpropanoate
CID 129131557
ethyl N-(4,4-dihydroxybutyl)carbamate
CID 87555159

Frequently Asked Questions

What is the IUPAC name of 2-propylpentyl N-(3-sulfanylpropyl)carbamate?
The IUPAC name of 2-propylpentyl N-(3-sulfanylpropyl)carbamate (CID 170970283) is 2-propylpentyl N-(3-sulfanylpropyl)carbamate.
What is the SMILES notation for 2-propylpentyl N-(3-sulfanylpropyl)carbamate?
The canonical SMILES for 2-propylpentyl N-(3-sulfanylpropyl)carbamate is CCCC(CCC)COC(=O)NCCCS.
What is the InChIKey of 2-propylpentyl N-(3-sulfanylpropyl)carbamate?
The InChIKey is GCERXFORNJNHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-6-11(7-4-2)10-15-12(14)13-8-5-9-16/h11,16H,3-10H2,1-2H3,(H,13,14).
What are the key properties of 2-propylpentyl N-(3-sulfanylpropyl)carbamate?
2-propylpentyl N-(3-sulfanylpropyl)carbamate has a molecular weight of 247.40 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylpentyl N-(3-sulfanylpropyl)carbamate is sourced from PubChem (CID 170970283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).