12-sulfanyldodecyl N-butylcarbamate

C17H35NO2S — CID 102593789

IUPAC12-sulfanyldodecyl N-butylcarbamate
SMILESCCCCNC(=O)OCCCCCCCCCCCCS
InChIInChI=1S/C17H35NO2S/c1-2-3-14-18-17(19)20-15-12-10-8-6-4-5-7-9-11-13-16-21/h21H,2-16H2,1H3,(H,18,19)
InChIKeyLWQWBJDQVGZOSC-UHFFFAOYSA-N
MW317.54 g/mol
LogP5.34
Rot. Bonds15

About 12-sulfanyldodecyl N-butylcarbamate

12-sulfanyldodecyl N-butylcarbamate (PubChem CID 102593789) has the molecular formula C17H35NO2S and a molecular weight of 317.54 g/mol. Its IUPAC name is 12-sulfanyldodecyl N-butylcarbamate.

Molecular Properties

Compound Name12-sulfanyldodecyl N-butylcarbamate
PubChem CID102593789
Molecular FormulaC17H35NO2S
Molecular Weight317.54 g/mol
Exact Mass317.24
IUPAC Name12-sulfanyldodecyl N-butylcarbamate
SMILESCCCCNC(=O)OCCCCCCCCCCCCS
InChIInChI=1S/C17H35NO2S/c1-2-3-14-18-17(19)20-15-12-10-8-6-4-5-7-9-11-13-16-21/h21H,2-16H2,1H3,(H,18,19)
InChIKeyLWQWBJDQVGZOSC-UHFFFAOYSA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.54
LogP ≤ 55.34
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

undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
octadecyl N-propylcarbamate
CID 175015942
octadec-9-enyl N-butylcarbamate
CID 91581457
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
butyl N-(3-hydroxypropyl)carbamate
CID 57302125
3-(octoxycarbonylamino)propanoic acid
CID 11096866

Frequently Asked Questions

What is the IUPAC name of 12-sulfanyldodecyl N-butylcarbamate?
The IUPAC name of 12-sulfanyldodecyl N-butylcarbamate (CID 102593789) is 12-sulfanyldodecyl N-butylcarbamate.
What is the SMILES notation for 12-sulfanyldodecyl N-butylcarbamate?
The canonical SMILES for 12-sulfanyldodecyl N-butylcarbamate is CCCCNC(=O)OCCCCCCCCCCCCS.
What is the InChIKey of 12-sulfanyldodecyl N-butylcarbamate?
The InChIKey is LWQWBJDQVGZOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2S/c1-2-3-14-18-17(19)20-15-12-10-8-6-4-5-7-9-11-13-16-21/h21H,2-16H2,1H3,(H,18,19).
What are the key properties of 12-sulfanyldodecyl N-butylcarbamate?
12-sulfanyldodecyl N-butylcarbamate has a molecular weight of 317.54 g/mol, XLogP of 5.34, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-sulfanyldodecyl N-butylcarbamate is sourced from PubChem (CID 102593789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).