hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate

C11H19NO4S — CID 43828165

IUPAChexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate
SMILESCCCCCCOC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c1-2-3-4-5-7-16-11(13)12-10-6-8-17(14,15)9-10/h6,8,10H,2-5,7,9H2,1H3,(H,12,13)
InChIKeyUGCUAQJNBJNRSQ-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.60
Rot. Bonds6

About hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate

hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate (PubChem CID 43828165) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate.

Molecular Properties

Compound Namehexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate
PubChem CID43828165
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Namehexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate
SMILESCCCCCCOC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c1-2-3-4-5-7-16-11(13)12-10-6-8-17(14,15)9-10/h6,8,10H,2-5,7,9H2,1H3,(H,12,13)
InChIKeyUGCUAQJNBJNRSQ-UHFFFAOYSA-N
XLogP1.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393
henicosyl N-aminocarbamate
CID 174861039
octyl N-aminocarbamate
CID 129323256
octyl N-[(1S)-2-oxocyclobutyl]carbamate
CID 147728041
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
heptyl N-[(3R)-2-oxoazetidin-3-yl]carbamate
CID 86282211
(Z)-4-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]-2-ethylbut-2-enoic acid
CID 103255036
dodecyl N-[(E)-2-(dodecoxycarbonylamino)ethenyl]carbamate
CID 3033556
methyl N-hexoxycarbonylcarbamate
CID 153299552

Frequently Asked Questions

What is the IUPAC name of hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate?
The IUPAC name of hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate (CID 43828165) is hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate.
What is the SMILES notation for hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate?
The canonical SMILES for hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate is CCCCCCOC(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate?
The InChIKey is UGCUAQJNBJNRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-2-3-4-5-7-16-11(13)12-10-6-8-17(14,15)9-10/h6,8,10H,2-5,7,9H2,1H3,(H,12,13).
What are the key properties of hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate?
hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate has a molecular weight of 261.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamate is sourced from PubChem (CID 43828165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).