N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine

C13H25NS2 — CID 89065631

IUPACN-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine
SMILESC=C(CCCCC1CCSS1)NCCCC
InChIInChI=1S/C13H25NS2/c1-3-4-10-14-12(2)7-5-6-8-13-9-11-15-16-13/h13-14H,2-11H2,1H3
InChIKeyKZHCYPGYWWTQIO-UHFFFAOYSA-N
MW259.48 g/mol
LogP4.60
Rot. Bonds9

About N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine

N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine (PubChem CID 89065631) has the molecular formula C13H25NS2 and a molecular weight of 259.48 g/mol. Its IUPAC name is N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine.

Molecular Properties

Compound NameN-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine
PubChem CID89065631
Molecular FormulaC13H25NS2
Molecular Weight259.48 g/mol
Exact Mass259.14
IUPAC NameN-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine
SMILESC=C(CCCCC1CCSS1)NCCCC
InChIInChI=1S/C13H25NS2/c1-3-4-10-14-12(2)7-5-6-8-13-9-11-15-16-13/h13-14H,2-11H2,1H3
InChIKeyKZHCYPGYWWTQIO-UHFFFAOYSA-N
XLogP4.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine?
The IUPAC name of N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine (CID 89065631) is N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine.
What is the SMILES notation for N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine?
The canonical SMILES for N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine is C=C(CCCCC1CCSS1)NCCCC.
What is the InChIKey of N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine?
The InChIKey is KZHCYPGYWWTQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS2/c1-3-4-10-14-12(2)7-5-6-8-13-9-11-15-16-13/h13-14H,2-11H2,1H3.
What are the key properties of N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine?
N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine has a molecular weight of 259.48 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(dithiolan-3-yl)hex-1-en-2-amine is sourced from PubChem (CID 89065631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).