1-aminopentane-1,5-dithiol;hydrochloride

C5H14ClNS2 — CID 175503443

IUPAC1-aminopentane-1,5-dithiol;hydrochloride
SMILESCl.NC(S)CCCCS
InChIInChI=1S/C5H13NS2.ClH/c6-5(8)3-1-2-4-7;/h5,7-8H,1-4,6H2;1H
InChIKeyKBVAILURMRFYKR-UHFFFAOYSA-N
MW187.76 g/mol
LogP1.72
Rot. Bonds4

About 1-aminopentane-1,5-dithiol;hydrochloride

1-aminopentane-1,5-dithiol;hydrochloride (PubChem CID 175503443) has the molecular formula C5H14ClNS2 and a molecular weight of 187.76 g/mol. Its IUPAC name is 1-aminopentane-1,5-dithiol;hydrochloride.

Molecular Properties

Compound Name1-aminopentane-1,5-dithiol;hydrochloride
PubChem CID175503443
Molecular FormulaC5H14ClNS2
Molecular Weight187.76 g/mol
Exact Mass187.03
IUPAC Name1-aminopentane-1,5-dithiol;hydrochloride
SMILESCl.NC(S)CCCCS
InChIInChI=1S/C5H13NS2.ClH/c6-5(8)3-1-2-4-7;/h5,7-8H,1-4,6H2;1H
InChIKeyKBVAILURMRFYKR-UHFFFAOYSA-N
XLogP1.72
TPSA26.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.76
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-aminopentane-1,5-dithiol;hydroiodide
CID 175503451
nonane-1,8-dithiol
CID 151049978
5-methylhexane-1-thiol
CID 18699074
2-amino-7-sulfanylheptanoic acid
CID 56957911
nonane-1,2,3,4,5,9-hexathiol
CID 57193124
10-methylundecane-1-thiol
CID 18538216
butane-1,1,4-trithiol
CID 90930217
undecane-1,4,8,11-tetrathiol
CID 57041789
tetracosane-1,24-dithiol
CID 87293915
octatriacontane-1,38-dithiol
CID 154319638
8-[2,8-bis(sulfanyl)octoxy]octane-1,7-dithiol
CID 21488227
tetratriacontane-1,17-dithiol
CID 57207387

Frequently Asked Questions

What is the IUPAC name of 1-aminopentane-1,5-dithiol;hydrochloride?
The IUPAC name of 1-aminopentane-1,5-dithiol;hydrochloride (CID 175503443) is 1-aminopentane-1,5-dithiol;hydrochloride.
What is the SMILES notation for 1-aminopentane-1,5-dithiol;hydrochloride?
The canonical SMILES for 1-aminopentane-1,5-dithiol;hydrochloride is Cl.NC(S)CCCCS.
What is the InChIKey of 1-aminopentane-1,5-dithiol;hydrochloride?
The InChIKey is KBVAILURMRFYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS2.ClH/c6-5(8)3-1-2-4-7;/h5,7-8H,1-4,6H2;1H.
What are the key properties of 1-aminopentane-1,5-dithiol;hydrochloride?
1-aminopentane-1,5-dithiol;hydrochloride has a molecular weight of 187.76 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopentane-1,5-dithiol;hydrochloride is sourced from PubChem (CID 175503443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).