hexyl N,N-bis(sulfanyl)carbamate

C7H15NO2S2 — CID 57100182

IUPAChexyl N,N-bis(sulfanyl)carbamate
SMILESCCCCCCOC(=O)N(S)S
InChIInChI=1S/C7H15NO2S2/c1-2-3-4-5-6-10-7(9)8(11)12/h11-12H,2-6H2,1H3
InChIKeyJZVRXRIVALZVQU-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.69
Rot. Bonds5

About hexyl N,N-bis(sulfanyl)carbamate

hexyl N,N-bis(sulfanyl)carbamate (PubChem CID 57100182) has the molecular formula C7H15NO2S2 and a molecular weight of 209.34 g/mol. Its IUPAC name is hexyl N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Namehexyl N,N-bis(sulfanyl)carbamate
PubChem CID57100182
Molecular FormulaC7H15NO2S2
Molecular Weight209.34 g/mol
Exact Mass209.05
IUPAC Namehexyl N,N-bis(sulfanyl)carbamate
SMILESCCCCCCOC(=O)N(S)S
InChIInChI=1S/C7H15NO2S2/c1-2-3-4-5-6-10-7(9)8(11)12/h11-12H,2-6H2,1H3
InChIKeyJZVRXRIVALZVQU-UHFFFAOYSA-N
XLogP2.69
TPSA29.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

nickel;octyl N,N-bis(sulfanyl)carbamate
CID 88681051
pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate
CID 174271508
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
heptyl N,N-dimethylcarbamate
CID 91542338
dotriacontyl N,N-dimethylcarbamate
CID 175802283
pentyl N,N-dimethylcarbamate
CID 18534522
hexyl N-hexylsulfanyl-N-sulfanylcarbamate
CID 56974774
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
undecyl N-methyl-N-pentylcarbamate
CID 54297307
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of hexyl N,N-bis(sulfanyl)carbamate?
The IUPAC name of hexyl N,N-bis(sulfanyl)carbamate (CID 57100182) is hexyl N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for hexyl N,N-bis(sulfanyl)carbamate?
The canonical SMILES for hexyl N,N-bis(sulfanyl)carbamate is CCCCCCOC(=O)N(S)S.
What is the InChIKey of hexyl N,N-bis(sulfanyl)carbamate?
The InChIKey is JZVRXRIVALZVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S2/c1-2-3-4-5-6-10-7(9)8(11)12/h11-12H,2-6H2,1H3.
What are the key properties of hexyl N,N-bis(sulfanyl)carbamate?
hexyl N,N-bis(sulfanyl)carbamate has a molecular weight of 209.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 57100182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).