7-methylcyclohepta[d][1,3]thiazole-7-thiol

C9H9NS2 — CID 144790117

IUPAC7-methylcyclohepta[d][1,3]thiazole-7-thiol
SMILESCC1(S)C=CC=c2ncsc2=C1
InChIInChI=1S/C9H9NS2/c1-9(11)4-2-3-7-8(5-9)12-6-10-7/h2-6,11H,1H3
InChIKeyLGBSQFYLXMFWRS-UHFFFAOYSA-N
MW195.31 g/mol
LogP0.96
Rot. Bonds

About 7-methylcyclohepta[d][1,3]thiazole-7-thiol

7-methylcyclohepta[d][1,3]thiazole-7-thiol (PubChem CID 144790117) has the molecular formula C9H9NS2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 7-methylcyclohepta[d][1,3]thiazole-7-thiol.

Molecular Properties

Compound Name7-methylcyclohepta[d][1,3]thiazole-7-thiol
PubChem CID144790117
Molecular FormulaC9H9NS2
Molecular Weight195.31 g/mol
Exact Mass195.02
IUPAC Name7-methylcyclohepta[d][1,3]thiazole-7-thiol
SMILESCC1(S)C=CC=c2ncsc2=C1
InChIInChI=1S/C9H9NS2/c1-9(11)4-2-3-7-8(5-9)12-6-10-7/h2-6,11H,1H3
InChIKeyLGBSQFYLXMFWRS-UHFFFAOYSA-N
XLogP0.96
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-7-methyl-7H-cyclohepta[d][1,3]thiazole
CID 170757459
5H-cyclohepta[d][1,3]thiazole
CID 123551915
4-But-2-enylidene-5-methyl-1,3-thiazole
CID 123875180
4-Ethylidene-5-(2-methylprop-2-enylidene)-1,3-thiazole
CID 124006924
(4E,5E)-4,5-di(propylidene)-1,3-thiazole
CID 124189980
7H-cyclohepta[d][1,3]thiazole-7-thiol
CID 130239344
2-Propan-2-yl-10-thia-3,8-diazabicyclo[5.3.0]deca-1,3,4,6,8-pentaene
CID 138745833
7H-cyclohepta[d][1,3]thiazole
CID 139417008
(4E)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1,3-thiazole
CID 141864711
5,5-Dimethylcyclohepta[d][1,3]thiazole;ethane
CID 141904835
5,5-Dimethylcyclohepta[d][1,3]thiazole
CID 141904836
6-methyl-8aH-cyclohepta[d][1,3]thiazole
CID 141971961

Frequently Asked Questions

What is the IUPAC name of 7-methylcyclohepta[d][1,3]thiazole-7-thiol?
The IUPAC name of 7-methylcyclohepta[d][1,3]thiazole-7-thiol (CID 144790117) is 7-methylcyclohepta[d][1,3]thiazole-7-thiol.
What is the SMILES notation for 7-methylcyclohepta[d][1,3]thiazole-7-thiol?
The canonical SMILES for 7-methylcyclohepta[d][1,3]thiazole-7-thiol is CC1(S)C=CC=c2ncsc2=C1.
What is the InChIKey of 7-methylcyclohepta[d][1,3]thiazole-7-thiol?
The InChIKey is LGBSQFYLXMFWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS2/c1-9(11)4-2-3-7-8(5-9)12-6-10-7/h2-6,11H,1H3.
What are the key properties of 7-methylcyclohepta[d][1,3]thiazole-7-thiol?
7-methylcyclohepta[d][1,3]thiazole-7-thiol has a molecular weight of 195.31 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylcyclohepta[d][1,3]thiazole-7-thiol is sourced from PubChem (CID 144790117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).