5,8-dimethylcyclohepta[b]pyridine-8-thiol

C12H13NS — CID 142045293

IUPAC5,8-dimethylcyclohepta[b]pyridine-8-thiol
SMILESCC1=c2cccnc2=CC(C)(S)C=C1
InChIInChI=1S/C12H13NS/c1-9-5-6-12(2,14)8-11-10(9)4-3-7-13-11/h3-8,14H,1-2H3
InChIKeyKPQSYBTVSZSNEE-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.29
Rot. Bonds

About 5,8-dimethylcyclohepta[b]pyridine-8-thiol

5,8-dimethylcyclohepta[b]pyridine-8-thiol (PubChem CID 142045293) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 5,8-dimethylcyclohepta[b]pyridine-8-thiol.

Molecular Properties

Compound Name5,8-dimethylcyclohepta[b]pyridine-8-thiol
PubChem CID142045293
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name5,8-dimethylcyclohepta[b]pyridine-8-thiol
SMILESCC1=c2cccnc2=CC(C)(S)C=C1
InChIInChI=1S/C12H13NS/c1-9-5-6-12(2,14)8-11-10(9)4-3-7-13-11/h3-8,14H,1-2H3
InChIKeyKPQSYBTVSZSNEE-UHFFFAOYSA-N
XLogP1.29
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethylcyclohepta[b]pyridine-8-thiol?
The IUPAC name of 5,8-dimethylcyclohepta[b]pyridine-8-thiol (CID 142045293) is 5,8-dimethylcyclohepta[b]pyridine-8-thiol.
What is the SMILES notation for 5,8-dimethylcyclohepta[b]pyridine-8-thiol?
The canonical SMILES for 5,8-dimethylcyclohepta[b]pyridine-8-thiol is CC1=c2cccnc2=CC(C)(S)C=C1.
What is the InChIKey of 5,8-dimethylcyclohepta[b]pyridine-8-thiol?
The InChIKey is KPQSYBTVSZSNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-9-5-6-12(2,14)8-11-10(9)4-3-7-13-11/h3-8,14H,1-2H3.
What are the key properties of 5,8-dimethylcyclohepta[b]pyridine-8-thiol?
5,8-dimethylcyclohepta[b]pyridine-8-thiol has a molecular weight of 203.31 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethylcyclohepta[b]pyridine-8-thiol is sourced from PubChem (CID 142045293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).