3,4-diaminohexane-1,1-dithiol

C6H16N2S2 — CID 91505662

IUPAC3,4-diaminohexane-1,1-dithiol
SMILESCCC(N)C(N)CC(S)S
InChIInChI=1S/C6H16N2S2/c1-2-4(7)5(8)3-6(9)10/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyCHFPQMUDBINDPC-UHFFFAOYSA-N
MW180.34 g/mol
LogP0.63
Rot. Bonds4

About 3,4-diaminohexane-1,1-dithiol

3,4-diaminohexane-1,1-dithiol (PubChem CID 91505662) has the molecular formula C6H16N2S2 and a molecular weight of 180.34 g/mol. Its IUPAC name is 3,4-diaminohexane-1,1-dithiol.

Molecular Properties

Compound Name3,4-diaminohexane-1,1-dithiol
PubChem CID91505662
Molecular FormulaC6H16N2S2
Molecular Weight180.34 g/mol
Exact Mass180.08
IUPAC Name3,4-diaminohexane-1,1-dithiol
SMILESCCC(N)C(N)CC(S)S
InChIInChI=1S/C6H16N2S2/c1-2-4(7)5(8)3-6(9)10/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyCHFPQMUDBINDPC-UHFFFAOYSA-N
XLogP0.63
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.34
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

hexane-3,4-diamine
CID 12656175
(2R)-2-aminobutane-1,1-diol
CID 148517870
(3S)-2-methylpentan-3-amine;hydrochloride
CID 11651162
2-amino-3-sulfanylpentan-1-ol
CID 123482040
heptane-3,4,5-triamine;bis(prop-2-enamide)
CID 87098922
(3R,4S)-4-aminohexan-3-ol
CID 640991
(5R)-heptane-3,5-diamine
CID 118180613
4,8-diamino-7-(methylamino)decane-5-thiol
CID 174307812
5-amino-2-methylheptan-4-ol
CID 21419745
2-methylsulfonylpentan-3-amine
CID 62784392
(3R)-4,5-dimethylheptan-3-amine
CID 163978078
(2S)-pentadecane-2,4,5,7,9,11,13-heptamine
CID 89259490

Frequently Asked Questions

What is the IUPAC name of 3,4-diaminohexane-1,1-dithiol?
The IUPAC name of 3,4-diaminohexane-1,1-dithiol (CID 91505662) is 3,4-diaminohexane-1,1-dithiol.
What is the SMILES notation for 3,4-diaminohexane-1,1-dithiol?
The canonical SMILES for 3,4-diaminohexane-1,1-dithiol is CCC(N)C(N)CC(S)S.
What is the InChIKey of 3,4-diaminohexane-1,1-dithiol?
The InChIKey is CHFPQMUDBINDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S2/c1-2-4(7)5(8)3-6(9)10/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 3,4-diaminohexane-1,1-dithiol?
3,4-diaminohexane-1,1-dithiol has a molecular weight of 180.34 g/mol, XLogP of 0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diaminohexane-1,1-dithiol is sourced from PubChem (CID 91505662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).