7H-cyclohepta[d][1,3]thiazole-7-thiol

C8H7NS2 — CID 130239344

IUPAC7H-cyclohepta[d][1,3]thiazole-7-thiol
SMILESSC1C=CC=c2ncsc2=C1
InChIInChI=1S/C8H7NS2/c10-6-2-1-3-7-8(4-6)11-5-9-7/h1-6,10H
InChIKeyNSUFXRHHYRSOTQ-UHFFFAOYSA-N
MW181.28 g/mol
LogP0.57
Rot. Bonds

About 7H-cyclohepta[d][1,3]thiazole-7-thiol

7H-cyclohepta[d][1,3]thiazole-7-thiol (PubChem CID 130239344) has the molecular formula C8H7NS2 and a molecular weight of 181.28 g/mol. Its IUPAC name is 7H-cyclohepta[d][1,3]thiazole-7-thiol.

Molecular Properties

Compound Name7H-cyclohepta[d][1,3]thiazole-7-thiol
PubChem CID130239344
Molecular FormulaC8H7NS2
Molecular Weight181.28 g/mol
Exact Mass181.00
IUPAC Name7H-cyclohepta[d][1,3]thiazole-7-thiol
SMILESSC1C=CC=c2ncsc2=C1
InChIInChI=1S/C8H7NS2/c10-6-2-1-3-7-8(4-6)11-5-9-7/h1-6,10H
InChIKeyNSUFXRHHYRSOTQ-UHFFFAOYSA-N
XLogP0.57
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7H-cyclohepta[d][1,3]thiazole-7-thiol?
The IUPAC name of 7H-cyclohepta[d][1,3]thiazole-7-thiol (CID 130239344) is 7H-cyclohepta[d][1,3]thiazole-7-thiol.
What is the SMILES notation for 7H-cyclohepta[d][1,3]thiazole-7-thiol?
The canonical SMILES for 7H-cyclohepta[d][1,3]thiazole-7-thiol is SC1C=CC=c2ncsc2=C1.
What is the InChIKey of 7H-cyclohepta[d][1,3]thiazole-7-thiol?
The InChIKey is NSUFXRHHYRSOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS2/c10-6-2-1-3-7-8(4-6)11-5-9-7/h1-6,10H.
What are the key properties of 7H-cyclohepta[d][1,3]thiazole-7-thiol?
7H-cyclohepta[d][1,3]thiazole-7-thiol has a molecular weight of 181.28 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-cyclohepta[d][1,3]thiazole-7-thiol is sourced from PubChem (CID 130239344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).