pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate

C11H26N2O2S2 — CID 174271508

IUPACpentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate
SMILESCCCCCN.CCCCCOC(=O)N(S)S
InChIInChI=1S/C6H13NO2S2.C5H13N/c1-2-3-4-5-9-6(8)7(10)11;1-2-3-4-5-6/h10-11H,2-5H2,1H3;2-6H2,1H3
InChIKeyYSNXTULOQTUAOI-UHFFFAOYSA-N
MW282.47 g/mol
LogP3.44
Rot. Bonds7

About pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate

pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate (PubChem CID 174271508) has the molecular formula C11H26N2O2S2 and a molecular weight of 282.47 g/mol. Its IUPAC name is pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Namepentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate
PubChem CID174271508
Molecular FormulaC11H26N2O2S2
Molecular Weight282.47 g/mol
Exact Mass282.14
IUPAC Namepentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate
SMILESCCCCCN.CCCCCOC(=O)N(S)S
InChIInChI=1S/C6H13NO2S2.C5H13N/c1-2-3-4-5-9-6(8)7(10)11;1-2-3-4-5-6/h10-11H,2-5H2,1H3;2-6H2,1H3
InChIKeyYSNXTULOQTUAOI-UHFFFAOYSA-N
XLogP3.44
TPSA55.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

hexyl N,N-bis(sulfanyl)carbamate
CID 57100182
nickel;octyl N,N-bis(sulfanyl)carbamate
CID 88681051
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134
pentyl 7-aminoheptanoate
CID 61304511
4-aminobutyl octadecanoate
CID 57169146
4-aminobutyl decanoate
CID 57039982
2-aminoethyl N,N-bis(sulfanyl)carbamate
CID 87837441
pentyl 4-aminobutanoate
CID 14697328
pentyl N,N-dimethylcarbamate
CID 18534522
hexyl N-hexylsulfanyl-N-sulfanylcarbamate
CID 56974774
dodecyl 4-aminobutanoate
CID 71385737
heptyl N,N-dimethylcarbamate
CID 91542338

Frequently Asked Questions

What is the IUPAC name of pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate?
The IUPAC name of pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate (CID 174271508) is pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate?
The canonical SMILES for pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate is CCCCCN.CCCCCOC(=O)N(S)S.
What is the InChIKey of pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate?
The InChIKey is YSNXTULOQTUAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S2.C5H13N/c1-2-3-4-5-9-6(8)7(10)11;1-2-3-4-5-6/h10-11H,2-5H2,1H3;2-6H2,1H3.
What are the key properties of pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate?
pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate has a molecular weight of 282.47 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-1-amine;pentyl N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 174271508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).