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

C9H11F4NOS2 — CID 112753801

IUPAC2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol
SMILESFC(F)C(F)(F)COCc1nc(CCS)cs1
InChIInChI=1S/C9H11F4NOS2/c10-8(11)9(12,13)5-15-3-7-14-6(1-2-16)4-17-7/h4,8,16H,1-3,5H2
InChIKeyYSPSKFMAKCUSMA-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.03
Rot. Bonds7

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

2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol (PubChem CID 112753801) has the molecular formula C9H11F4NOS2 and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol.

Molecular Properties

Compound Name2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol
PubChem CID112753801
Molecular FormulaC9H11F4NOS2
Molecular Weight289.32 g/mol
Exact Mass289.02
IUPAC Name2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol
SMILESFC(F)C(F)(F)COCc1nc(CCS)cs1
InChIInChI=1S/C9H11F4NOS2/c10-8(11)9(12,13)5-15-3-7-14-6(1-2-16)4-17-7/h4,8,16H,1-3,5H2
InChIKeyYSPSKFMAKCUSMA-UHFFFAOYSA-N
XLogP3.03
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole
CID 103477033
2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]acetic acid
CID 103473361
2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-amine
CID 103477015
N-methyl-1-[4-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-2-yl]methanamine
CID 55077413
1-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]pentan-1-amine
CID 103477167
ethyl 2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole-4-carboxylate
CID 103473342
4-piperidin-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazole
CID 103477119
2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]acetonitrile
CID 103476673
[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 103476022
1-phenyl-2-[2-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-4-yl]ethanol
CID 103476126
[4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-5-yl]methanamine
CID 103476449
4-[[3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 103472885

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol?
The IUPAC name of 2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol (CID 112753801) is 2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol.
What is the SMILES notation for 2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol?
The canonical SMILES for 2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol is FC(F)C(F)(F)COCc1nc(CCS)cs1.
What is the InChIKey of 2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol?
The InChIKey is YSPSKFMAKCUSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4NOS2/c10-8(11)9(12,13)5-15-3-7-14-6(1-2-16)4-17-7/h4,8,16H,1-3,5H2.
What are the key properties of 2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol?
2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol has a molecular weight of 289.32 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,3,3-tetrafluoropropoxymethyl)-1,3-thiazol-4-yl]ethanethiol is sourced from PubChem (CID 112753801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).