[2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol

C15H19NO2S2 — CID 82515904

IUPAC[2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol
SMILESCOc1cc(-c2nc(CS)cs2)ccc1OCC(C)C
InChIInChI=1S/C15H19NO2S2/c1-10(2)7-18-13-5-4-11(6-14(13)17-3)15-16-12(8-19)9-20-15/h4-6,9-10,19H,7-8H2,1-3H3
InChIKeyYTZAXAFLQDIUHP-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.28
Rot. Bonds6

About [2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol

[2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol (PubChem CID 82515904) has the molecular formula C15H19NO2S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is [2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol.

Molecular Properties

Compound Name[2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol
PubChem CID82515904
Molecular FormulaC15H19NO2S2
Molecular Weight309.46 g/mol
Exact Mass309.09
IUPAC Name[2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol
SMILESCOc1cc(-c2nc(CS)cs2)ccc1OCC(C)C
InChIInChI=1S/C15H19NO2S2/c1-10(2)7-18-13-5-4-11(6-14(13)17-3)15-16-12(8-19)9-20-15/h4-6,9-10,19H,7-8H2,1-3H3
InChIKeyYTZAXAFLQDIUHP-UHFFFAOYSA-N
XLogP4.28
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60640937
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]cyclooctanamine
CID 8558646
[2-(2-methoxy-5-methylphenyl)-1,3-thiazol-4-yl]methanethiol
CID 116889454
2-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,3-thiazole
CID 112690133
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 112797223
[2-(5-ethyl-2-methoxyphenyl)-1,3-thiazol-4-yl]methanethiol
CID 116889475
2-(3,4-dimethoxyphenyl)-4-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-1,3-thiazole
CID 7468441
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]acetamide
CID 55713708
4-ethyl-2-(4-fluoro-3-methoxyphenyl)-1,3-thiazole
CID 107923260
1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-amine
CID 116888189

Frequently Asked Questions

What is the IUPAC name of [2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol?
The IUPAC name of [2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol (CID 82515904) is [2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol.
What is the SMILES notation for [2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol?
The canonical SMILES for [2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol is COc1cc(-c2nc(CS)cs2)ccc1OCC(C)C.
What is the InChIKey of [2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol?
The InChIKey is YTZAXAFLQDIUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S2/c1-10(2)7-18-13-5-4-11(6-14(13)17-3)15-16-12(8-19)9-20-15/h4-6,9-10,19H,7-8H2,1-3H3.
What are the key properties of [2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol?
[2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol has a molecular weight of 309.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,3-thiazol-4-yl]methanethiol is sourced from PubChem (CID 82515904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).