[2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol

C12H12N2S2 — CID 118077379

IUPAC[2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol
SMILESSCc1cccnc1-c1ncccc1CS
InChIInChI=1S/C12H12N2S2/c15-7-9-3-1-5-13-11(9)12-10(8-16)4-2-6-14-12/h1-6,15-16H,7-8H2
InChIKeyUNCYUXGGSMEXSB-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.00
Rot. Bonds3

About [2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol

[2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol (PubChem CID 118077379) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is [2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol.

Molecular Properties

Compound Name[2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol
PubChem CID118077379
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name[2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol
SMILESSCc1cccnc1-c1ncccc1CS
InChIInChI=1S/C12H12N2S2/c15-7-9-3-1-5-13-11(9)12-10(8-16)4-2-6-14-12/h1-6,15-16H,7-8H2
InChIKeyUNCYUXGGSMEXSB-UHFFFAOYSA-N
XLogP3.00
TPSA25.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethyl)-2-[3-(2-chloroethyl)-2-pyridinyl]pyridine
CID 177289121
3-(3-phenylpropyl)-2-[3-(3-phenylpropyl)-2-pyridinyl]pyridine
CID 102306107
2-(3-bromo-2-pyridinyl)-3-ethylpyridine
CID 167433763
[3-(2-methylpropyl)-2-pyridinyl]methanethiol
CID 130227470
3-(2-cyclohexylethyl)-2-[3-(2-cyclohexylethyl)-2-pyridinyl]pyridine
CID 102306108
[2-(4-fluorophenyl)-3-pyridinyl]methanol
CID 22158045
2-[2-(disulfanyl)-3-pyridinyl]ethanol
CID 155663463
[2-(3,4-dimethylphenyl)-3-pyridinyl]methanamine
CID 82508499
piperazin-1-yl-[3-(sulfanylmethyl)-2-pyridinyl]methanone
CID 82510958
2-[2-(3,4-dimethylphenyl)-3-pyridinyl]acetic acid
CID 117001590
2-[2-(3-pyridin-2-yl-2-pyridinyl)-3-pyridinyl]acetic acid
CID 155675288
2-(2-phenyl-3-pyridinyl)acetaldehyde
CID 159707557

Frequently Asked Questions

What is the IUPAC name of [2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol?
The IUPAC name of [2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol (CID 118077379) is [2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol.
What is the SMILES notation for [2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol?
The canonical SMILES for [2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol is SCc1cccnc1-c1ncccc1CS.
What is the InChIKey of [2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol?
The InChIKey is UNCYUXGGSMEXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c15-7-9-3-1-5-13-11(9)12-10(8-16)4-2-6-14-12/h1-6,15-16H,7-8H2.
What are the key properties of [2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol?
[2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol has a molecular weight of 248.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol is sourced from PubChem (CID 118077379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).