2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol

C11H11NS2 — CID 174331858

IUPAC2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol
SMILESCc1cnc(-c2ccc(C)c(S)c2)s1
InChIInChI=1S/C11H11NS2/c1-7-3-4-9(5-10(7)13)11-12-6-8(2)14-11/h3-6,13H,1-2H3
InChIKeyBBWWMVYBIBGWNB-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.72
Rot. Bonds1

About 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol

2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol (PubChem CID 174331858) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol.

Molecular Properties

Compound Name2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol
PubChem CID174331858
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol
SMILESCc1cnc(-c2ccc(C)c(S)c2)s1
InChIInChI=1S/C11H11NS2/c1-7-3-4-9(5-10(7)13)11-12-6-8(2)14-11/h3-6,13H,1-2H3
InChIKeyBBWWMVYBIBGWNB-UHFFFAOYSA-N
XLogP3.72
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.72
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 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol?
The IUPAC name of 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol (CID 174331858) is 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol.
What is the SMILES notation for 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol?
The canonical SMILES for 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol is Cc1cnc(-c2ccc(C)c(S)c2)s1.
What is the InChIKey of 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol?
The InChIKey is BBWWMVYBIBGWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-7-3-4-9(5-10(7)13)11-12-6-8(2)14-11/h3-6,13H,1-2H3.
What are the key properties of 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol?
2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol has a molecular weight of 221.35 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5-methyl-1,3-thiazol-2-yl)benzenethiol is sourced from PubChem (CID 174331858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).