2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol

C12H12FNS2 — CID 116965969

IUPAC2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
SMILESCc1cc(-c2csc(CCS)n2)ccc1F
InChIInChI=1S/C12H12FNS2/c1-8-6-9(2-3-10(8)13)11-7-16-12(14-11)4-5-15/h2-3,6-7,15H,4-5H2,1H3
InChIKeyDBDLYMITXKRQGF-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.73
Rot. Bonds3

About 2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol

2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol (PubChem CID 116965969) has the molecular formula C12H12FNS2 and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
PubChem CID116965969
Molecular FormulaC12H12FNS2
Molecular Weight253.37 g/mol
Exact Mass253.04
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
SMILESCc1cc(-c2csc(CCS)n2)ccc1F
InChIInChI=1S/C12H12FNS2/c1-8-6-9(2-3-10(8)13)11-7-16-12(14-11)4-5-15/h2-3,6-7,15H,4-5H2,1H3
InChIKeyDBDLYMITXKRQGF-UHFFFAOYSA-N
XLogP3.73
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.73
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

2-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
CID 116965970
1-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropan-2-ol
CID 116867993
1-[[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]methyl]cyclopropan-1-amine
CID 116969853
[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]methanethiol
CID 116965891
4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 116965140
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866782
4-[3-(4-fluoro-3-methylphenyl)phenyl]-2-phenyl-1,3-thiazole
CID 163760203
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine
CID 116964998
4-(4-fluoro-3-methylphenyl)-1,3-thiazole-2-carboxamide
CID 116967907
2-[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 79020489
4-(4-chlorophenyl)-2-ethyl-1,3-thiazole
CID 2804464
2-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]ethanethiol
CID 116965991

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol (CID 116965969) is 2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol is Cc1cc(-c2csc(CCS)n2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol?
The InChIKey is DBDLYMITXKRQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNS2/c1-8-6-9(2-3-10(8)13)11-7-16-12(14-11)4-5-15/h2-3,6-7,15H,4-5H2,1H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol?
2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol has a molecular weight of 253.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol is sourced from PubChem (CID 116965969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).