5-pyridin-3-ylpentanedithioic acid

C10H13NS2 — CID 87480230

IUPAC5-pyridin-3-ylpentanedithioic acid
SMILESS=C(S)CCCCc1cccnc1
InChIInChI=1S/C10H13NS2/c12-10(13)6-2-1-4-9-5-3-7-11-8-9/h3,5,7-8H,1-2,4,6H2,(H,12,13)
InChIKeySFGZITXXVYIMBJ-UHFFFAOYSA-N
MW211.36 g/mol
LogP3.05
Rot. Bonds5

About 5-pyridin-3-ylpentanedithioic acid

5-pyridin-3-ylpentanedithioic acid (PubChem CID 87480230) has the molecular formula C10H13NS2 and a molecular weight of 211.36 g/mol. Its IUPAC name is 5-pyridin-3-ylpentanedithioic acid.

Molecular Properties

Compound Name5-pyridin-3-ylpentanedithioic acid
PubChem CID87480230
Molecular FormulaC10H13NS2
Molecular Weight211.36 g/mol
Exact Mass211.05
IUPAC Name5-pyridin-3-ylpentanedithioic acid
SMILESS=C(S)CCCCc1cccnc1
InChIInChI=1S/C10H13NS2/c12-10(13)6-2-1-4-9-5-3-7-11-8-9/h3,5,7-8H,1-2,4,6H2,(H,12,13)
InChIKeySFGZITXXVYIMBJ-UHFFFAOYSA-N
XLogP3.05
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-pyridin-3-yloctan-1-ol
CID 11830623
ethane;4-pyridin-3-ylbutan-1-ol
CID 177219832
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
(Z)-18-pyridin-3-yloctadec-9-enamide
CID 122703819
3-(5-methylhexyl)pyridine
CID 54316004
8-pyridin-3-yloctane-1-sulfonic acid
CID 102468636
argon;2-pyridin-3-ylethanol
CID 159015973
7-methyl-1-pyridin-3-yloctan-4-one
CID 70095682
3-(14-methylpentadecyl)pyridine
CID 19697272
(2S)-5-pyridin-3-ylpentan-2-ol
CID 10899042
pyridin-3-ylmethylcarbamodithioic acid;hydrochloride
CID 89413120
N-methyl-14-pyridin-3-yltetradecan-1-amine
CID 11001217

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-ylpentanedithioic acid?
The IUPAC name of 5-pyridin-3-ylpentanedithioic acid (CID 87480230) is 5-pyridin-3-ylpentanedithioic acid.
What is the SMILES notation for 5-pyridin-3-ylpentanedithioic acid?
The canonical SMILES for 5-pyridin-3-ylpentanedithioic acid is S=C(S)CCCCc1cccnc1.
What is the InChIKey of 5-pyridin-3-ylpentanedithioic acid?
The InChIKey is SFGZITXXVYIMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS2/c12-10(13)6-2-1-4-9-5-3-7-11-8-9/h3,5,7-8H,1-2,4,6H2,(H,12,13).
What are the key properties of 5-pyridin-3-ylpentanedithioic acid?
5-pyridin-3-ylpentanedithioic acid has a molecular weight of 211.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-ylpentanedithioic acid is sourced from PubChem (CID 87480230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).