hexyl N-hexylsulfanyl-N-sulfanylcarbamate

C13H27NO2S2 — CID 56974774

IUPAChexyl N-hexylsulfanyl-N-sulfanylcarbamate
SMILESCCCCCCOC(=O)N(S)SCCCCCC
InChIInChI=1S/C13H27NO2S2/c1-3-5-7-9-11-16-13(15)14(17)18-12-10-8-6-4-2/h17H,3-12H2,1-2H3
InChIKeyOSYOZRHRTVUKAZ-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.08
Rot. Bonds11

About hexyl N-hexylsulfanyl-N-sulfanylcarbamate

hexyl N-hexylsulfanyl-N-sulfanylcarbamate (PubChem CID 56974774) has the molecular formula C13H27NO2S2 and a molecular weight of 293.50 g/mol. Its IUPAC name is hexyl N-hexylsulfanyl-N-sulfanylcarbamate.

Molecular Properties

Compound Namehexyl N-hexylsulfanyl-N-sulfanylcarbamate
PubChem CID56974774
Molecular FormulaC13H27NO2S2
Molecular Weight293.50 g/mol
Exact Mass293.15
IUPAC Namehexyl N-hexylsulfanyl-N-sulfanylcarbamate
SMILESCCCCCCOC(=O)N(S)SCCCCCC
InChIInChI=1S/C13H27NO2S2/c1-3-5-7-9-11-16-13(15)14(17)18-12-10-8-6-4-2/h17H,3-12H2,1-2H3
InChIKeyOSYOZRHRTVUKAZ-UHFFFAOYSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl N,N-bis(sulfanyl)carbamate
CID 57100182
nickel;octyl N,N-bis(sulfanyl)carbamate
CID 88681051
pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate
CID 174271508
heptyl N,N-dimethylcarbamate
CID 91542338
dotriacontyl N,N-dimethylcarbamate
CID 175802283
pentyl N,N-dimethylcarbamate
CID 18534522
octyl N,N-di(undecyl)carbamate
CID 168918683
octyl N,N-di(nonyl)carbamate
CID 168918776
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
undecyl N-methyl-N-pentylcarbamate
CID 54297307
heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674

Frequently Asked Questions

What is the IUPAC name of hexyl N-hexylsulfanyl-N-sulfanylcarbamate?
The IUPAC name of hexyl N-hexylsulfanyl-N-sulfanylcarbamate (CID 56974774) is hexyl N-hexylsulfanyl-N-sulfanylcarbamate.
What is the SMILES notation for hexyl N-hexylsulfanyl-N-sulfanylcarbamate?
The canonical SMILES for hexyl N-hexylsulfanyl-N-sulfanylcarbamate is CCCCCCOC(=O)N(S)SCCCCCC.
What is the InChIKey of hexyl N-hexylsulfanyl-N-sulfanylcarbamate?
The InChIKey is OSYOZRHRTVUKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S2/c1-3-5-7-9-11-16-13(15)14(17)18-12-10-8-6-4-2/h17H,3-12H2,1-2H3.
What are the key properties of hexyl N-hexylsulfanyl-N-sulfanylcarbamate?
hexyl N-hexylsulfanyl-N-sulfanylcarbamate has a molecular weight of 293.50 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-hexylsulfanyl-N-sulfanylcarbamate is sourced from PubChem (CID 56974774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).