4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione

C9H7NS4 — CID 101154029

IUPAC4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione
SMILESS=c1scc(SCc2cccnc2)s1
InChIInChI=1S/C9H7NS4/c11-9-13-6-8(14-9)12-5-7-2-1-3-10-4-7/h1-4,6H,5H2
InChIKeyJMVHAVGVBZSRSC-UHFFFAOYSA-N
MW257.43 g/mol
LogP4.23
Rot. Bonds3

About 4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione

4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione (PubChem CID 101154029) has the molecular formula C9H7NS4 and a molecular weight of 257.43 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione
PubChem CID101154029
Molecular FormulaC9H7NS4
Molecular Weight257.43 g/mol
Exact Mass256.95
IUPAC Name4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione
SMILESS=c1scc(SCc2cccnc2)s1
InChIInChI=1S/C9H7NS4/c11-9-13-6-8(14-9)12-5-7-2-1-3-10-4-7/h1-4,6H,5H2
InChIKeyJMVHAVGVBZSRSC-UHFFFAOYSA-N
XLogP4.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[4,5-bis(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-2-ylidene]-5-(pyridin-3-ylmethylsulfanyl)-1,3-dithiol-4-yl]sulfanylmethyl]pyridine
CID 101228131
3-(phenylsulfanylmethyl)pyridine;hydrochloride
CID 71374325
3-(benzylsulfanylmethyl)pyridine
CID 3025143
3-(ethylsulfanylmethyl)pyridine
CID 3025109
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
3-(ethynylsulfanylmethyl)pyridine
CID 69152778
N-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 46937369
2-methyl-1-(pyridin-3-ylmethylsulfanyl)propan-2-amine
CID 66230417
N-(3-bromophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35194362
N-(3,4-dimethylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35163453
1,3-dimethyl-1-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea;hydrochloride
CID 21289659
2-(pyridin-3-ylmethylsulfanyl)-1H-benzimidazole
CID 3012526

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione?
The IUPAC name of 4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione (CID 101154029) is 4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione.
What is the SMILES notation for 4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione?
The canonical SMILES for 4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione is S=c1scc(SCc2cccnc2)s1.
What is the InChIKey of 4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione?
The InChIKey is JMVHAVGVBZSRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NS4/c11-9-13-6-8(14-9)12-5-7-2-1-3-10-4-7/h1-4,6H,5H2.
What are the key properties of 4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione?
4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione has a molecular weight of 257.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethylsulfanyl)-1,3-dithiole-2-thione is sourced from PubChem (CID 101154029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).