[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol

C12H13NOS2 — CID 116889454

IUPAC[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol
SMILESCOc1ccc(C)cc1-c1nc(CS)cs1
InChIInChI=1S/C12H13NOS2/c1-8-3-4-11(14-2)10(5-8)12-13-9(6-15)7-16-12/h3-5,7,15H,6H2,1-2H3
InChIKeyMDVCGWIGRPVDJO-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.56
Rot. Bonds3

About [2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol

[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol (PubChem CID 116889454) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol
PubChem CID116889454
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC Name[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol
SMILESCOc1ccc(C)cc1-c1nc(CS)cs1
InChIInChI=1S/C12H13NOS2/c1-8-3-4-11(14-2)10(5-8)12-13-9(6-15)7-16-12/h3-5,7,15H,6H2,1-2H3
InChIKeyMDVCGWIGRPVDJO-UHFFFAOYSA-N
XLogP3.56
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]ethanol
CID 82087185
[2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol
CID 116889475
4-(2-chloroethyl)-2-(2-methoxy-5-methylphenyl)-1,3-thiazole
CID 116888989
2-(2-methoxy-5-methylphenyl)-4-phenyl-1,3-thiazole
CID 142708637
2-[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]propan-2-ol
CID 116890545
[2-(2,5-dimethoxyphenyl)-1,3-thiazol-4-yl]methanol
CID 39354147
[5-(2-methoxy-5-methylphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159589
[2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol
CID 82515904
[2-[(2,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methanethiol
CID 39099853
2-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888128
3-[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-1-amine
CID 116888272
1-[2-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-one
CID 116890244

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol?
The IUPAC name of [2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol (CID 116889454) is [2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol.
What is the SMILES notation for [2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol?
The canonical SMILES for [2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol is COc1ccc(C)cc1-c1nc(CS)cs1.
What is the InChIKey of [2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol?
The InChIKey is MDVCGWIGRPVDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-8-3-4-11(14-2)10(5-8)12-13-9(6-15)7-16-12/h3-5,7,15H,6H2,1-2H3.
What are the key properties of [2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol?
[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol has a molecular weight of 251.38 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol is sourced from PubChem (CID 116889454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).