4-pyridin-2-ylbutane-1,1-dithiol

C9H13NS2 — CID 175139494

IUPAC4-pyridin-2-ylbutane-1,1-dithiol
SMILESSC(S)CCCc1ccccn1
InChIInChI=1S/C9H13NS2/c11-9(12)6-3-5-8-4-1-2-7-10-8/h1-2,4,7,9,11-12H,3,5-6H2
InChIKeyMQNMBPNKGGVWLW-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.59
Rot. Bonds4

About 4-pyridin-2-ylbutane-1,1-dithiol

4-pyridin-2-ylbutane-1,1-dithiol (PubChem CID 175139494) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-pyridin-2-ylbutane-1,1-dithiol.

Molecular Properties

Compound Name4-pyridin-2-ylbutane-1,1-dithiol
PubChem CID175139494
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Name4-pyridin-2-ylbutane-1,1-dithiol
SMILESSC(S)CCCc1ccccn1
InChIInChI=1S/C9H13NS2/c11-9(12)6-3-5-8-4-1-2-7-10-8/h1-2,4,7,9,11-12H,3,5-6H2
InChIKeyMQNMBPNKGGVWLW-UHFFFAOYSA-N
XLogP2.59
TPSA12.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
(2R)-5-pyridin-2-ylpentan-2-ol
CID 149104953
2-(2,7-dimethyl-10-pyridin-2-yldecyl)pyridine
CID 163557685
4-pyridin-2-ylbutylphosphane
CID 175102115
2-undecylpyridine
CID 66882765
2-[4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butyl]pyridine
CID 175722818
2-(7-phenylheptyl)pyridine
CID 54510986
9-pyridin-2-ylnonan-1-ol
CID 12680899
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
2-tetradecylpyridine;hydrochloride
CID 45489746
chromium;2-pentylpyridine;hydrochloride
CID 175220071
(2S)-4-pyridin-2-ylbutan-2-amine
CID 22831528

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-2-ylbutane-1,1-dithiol?
The IUPAC name of 4-pyridin-2-ylbutane-1,1-dithiol (CID 175139494) is 4-pyridin-2-ylbutane-1,1-dithiol.
What is the SMILES notation for 4-pyridin-2-ylbutane-1,1-dithiol?
The canonical SMILES for 4-pyridin-2-ylbutane-1,1-dithiol is SC(S)CCCc1ccccn1.
What is the InChIKey of 4-pyridin-2-ylbutane-1,1-dithiol?
The InChIKey is MQNMBPNKGGVWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2/c11-9(12)6-3-5-8-4-1-2-7-10-8/h1-2,4,7,9,11-12H,3,5-6H2.
What are the key properties of 4-pyridin-2-ylbutane-1,1-dithiol?
4-pyridin-2-ylbutane-1,1-dithiol has a molecular weight of 199.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-2-ylbutane-1,1-dithiol is sourced from PubChem (CID 175139494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).