3-aminobutane-2,2-dithiol

C4H11NS2 — CID 145385603

IUPAC3-aminobutane-2,2-dithiol
SMILESCC(N)C(C)(S)S
InChIInChI=1S/C4H11NS2/c1-3(5)4(2,6)7/h3,6-7H,5H2,1-2H3
InChIKeyQSJHAAXPYQACIR-UHFFFAOYSA-N
MW137.27 g/mol
LogP0.91
Rot. Bonds1

About 3-aminobutane-2,2-dithiol

3-aminobutane-2,2-dithiol (PubChem CID 145385603) has the molecular formula C4H11NS2 and a molecular weight of 137.27 g/mol. Its IUPAC name is 3-aminobutane-2,2-dithiol.

Molecular Properties

Compound Name3-aminobutane-2,2-dithiol
PubChem CID145385603
Molecular FormulaC4H11NS2
Molecular Weight137.27 g/mol
Exact Mass137.03
IUPAC Name3-aminobutane-2,2-dithiol
SMILESCC(N)C(C)(S)S
InChIInChI=1S/C4H11NS2/c1-3(5)4(2,6)7/h3,6-7H,5H2,1-2H3
InChIKeyQSJHAAXPYQACIR-UHFFFAOYSA-N
XLogP0.91
TPSA26.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.27
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-amino-1-sulfanylpropane-1,1-diol
CID 22614078
(2S)-3-fluoro-3-methylbutan-2-amine
CID 83814959
(1R)-1-amino-2-methyl-2-sulfanylpropan-1-ol
CID 89174988
3,4-dimethyl-3-propan-2-ylpentan-2-amine
CID 22347193
3,3-dimethylbutan-2-amine;N-methylmethanamine
CID 143170120
2,3,3-trimethylpentane-2,4-diamine
CID 22186538
2,2-dimethylbutane-1,3-diamine
CID 22255870
3-iodo-2-methylbutane-2-thiol
CID 88560023
2-methylpropane;(2R)-1,1,1-trifluoropropan-2-amine
CID 159945347
6-amino-2-methylheptane-2-thiol
CID 21432614
3,3,5,5-tetramethylhexan-2-amine
CID 143433307
(2S)-4,4,4-trifluoro-3,3-dimethylbutan-2-amine;hydrochloride
CID 86659431

Frequently Asked Questions

What is the IUPAC name of 3-aminobutane-2,2-dithiol?
The IUPAC name of 3-aminobutane-2,2-dithiol (CID 145385603) is 3-aminobutane-2,2-dithiol.
What is the SMILES notation for 3-aminobutane-2,2-dithiol?
The canonical SMILES for 3-aminobutane-2,2-dithiol is CC(N)C(C)(S)S.
What is the InChIKey of 3-aminobutane-2,2-dithiol?
The InChIKey is QSJHAAXPYQACIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NS2/c1-3(5)4(2,6)7/h3,6-7H,5H2,1-2H3.
What are the key properties of 3-aminobutane-2,2-dithiol?
3-aminobutane-2,2-dithiol has a molecular weight of 137.27 g/mol, XLogP of 0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutane-2,2-dithiol is sourced from PubChem (CID 145385603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).