2,5-diaminopentane-1,3-dithiol

C5H14N2S2 — CID 90830615

IUPAC2,5-diaminopentane-1,3-dithiol
SMILESNCCC(S)C(N)CS
InChIInChI=1S/C5H14N2S2/c6-2-1-5(9)4(7)3-8/h4-5,8-9H,1-3,6-7H2
InChIKeyFQFAGCAYGSDKPI-UHFFFAOYSA-N
MW166.31 g/mol
LogP-0.11
Rot. Bonds4

About 2,5-diaminopentane-1,3-dithiol

2,5-diaminopentane-1,3-dithiol (PubChem CID 90830615) has the molecular formula C5H14N2S2 and a molecular weight of 166.31 g/mol. Its IUPAC name is 2,5-diaminopentane-1,3-dithiol.

Molecular Properties

Compound Name2,5-diaminopentane-1,3-dithiol
PubChem CID90830615
Molecular FormulaC5H14N2S2
Molecular Weight166.31 g/mol
Exact Mass166.06
IUPAC Name2,5-diaminopentane-1,3-dithiol
SMILESNCCC(S)C(N)CS
InChIInChI=1S/C5H14N2S2/c6-2-1-5(9)4(7)3-8/h4-5,8-9H,1-3,6-7H2
InChIKeyFQFAGCAYGSDKPI-UHFFFAOYSA-N
XLogP-0.11
TPSA52.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-amino-1-sulfanylbutan-2-ol
CID 146535668
5-aminopentane-1,2-dithiol
CID 166165559
(2S)-2,5-diaminopentane-1-thiol
CID 175679057
butane-1,2,3,4-tetrathiol
CID 18541669
4-aminobutane-2-thiol;hydrochloride
CID 86083804
pentane-1,3,4-triamine
CID 18366520
octane-1,3,6,8-tetramine
CID 18680656
1,3-diaminopropan-1-ol
CID 10419133
3-aminopropane-1,2-dithiol
CID 54490245
hexane-1,3,4,6-tetrathiol
CID 57180046
octadecane-1,6,7,18-tetramine
CID 56630973
(6R,7S)-dodecane-1,6,7,12-tetramine
CID 124604183

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminopentane-1,3-dithiol?
The IUPAC name of 2,5-diaminopentane-1,3-dithiol (CID 90830615) is 2,5-diaminopentane-1,3-dithiol.
What is the SMILES notation for 2,5-diaminopentane-1,3-dithiol?
The canonical SMILES for 2,5-diaminopentane-1,3-dithiol is NCCC(S)C(N)CS.
What is the InChIKey of 2,5-diaminopentane-1,3-dithiol?
The InChIKey is FQFAGCAYGSDKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2S2/c6-2-1-5(9)4(7)3-8/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 2,5-diaminopentane-1,3-dithiol?
2,5-diaminopentane-1,3-dithiol has a molecular weight of 166.31 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminopentane-1,3-dithiol is sourced from PubChem (CID 90830615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).