methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate

C9H13F3O3S — CID 84805976

IUPACmethyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CSCCC1O
InChIInChI=1S/C9H13F3O3S/c1-15-7(14)8(4-9(10,11)12)5-16-3-2-6(8)13/h6,13H,2-5H2,1H3
InChIKeyOVIBRWPAYAKJJY-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.60
Rot. Bonds2

About methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate

methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate (PubChem CID 84805976) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
PubChem CID84805976
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Namemethyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CSCCC1O
InChIInChI=1S/C9H13F3O3S/c1-15-7(14)8(4-9(10,11)12)5-16-3-2-6(8)13/h6,13H,2-5H2,1H3
InChIKeyOVIBRWPAYAKJJY-UHFFFAOYSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2,2-difluoro-2-(4-hydroxythian-4-yl)acetate
CID 62397187
Ethyl 2,2-difluoro-2-(3-hydroxythian-3-yl)acetate
CID 62873496
Ethyl 2,2-difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetate
CID 79946847
2,2-Difluoro-2-(3-hydroxy-5,5-dimethylthian-3-yl)acetic acid
CID 79947128
Ethyl 2,2-difluoro-2-(3-hydroxy-2-methylthian-3-yl)acetate
CID 79952367
2,2-Difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetic acid
CID 79955103
Ethyl 2,2-difluoro-2-(3-hydroxy-4,4-dimethylthian-3-yl)acetate
CID 79956264
4-Hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84802580
3-Hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylic acid
CID 84802581
Methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84805977
4-Hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84811010
Methyl 4-hydroxy-1,1-dioxo-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate
CID 84814814

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate (CID 84805976) is methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate is COC(=O)C1(CC(F)(F)F)CSCCC1O.
What is the InChIKey of methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate?
The InChIKey is OVIBRWPAYAKJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c1-15-7(14)8(4-9(10,11)12)5-16-3-2-6(8)13/h6,13H,2-5H2,1H3.
What are the key properties of methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate?
methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate has a molecular weight of 258.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-(2,2,2-trifluoroethyl)thiane-3-carboxylate is sourced from PubChem (CID 84805976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).