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

C9H13F3O3S — CID 84805977

IUPACmethyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CCSCC1O
InChIInChI=1S/C9H13F3O3S/c1-15-7(14)8(5-9(10,11)12)2-3-16-4-6(8)13/h6,13H,2-5H2,1H3
InChIKeySOVMNWIRHKKUQQ-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.60
Rot. Bonds2

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

methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate (PubChem CID 84805977) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
PubChem CID84805977
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Namemethyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
SMILESCOC(=O)C1(CC(F)(F)F)CCSCC1O
InChIInChI=1S/C9H13F3O3S/c1-15-7(14)8(5-9(10,11)12)2-3-16-4-6(8)13/h6,13H,2-5H2,1H3
InChIKeySOVMNWIRHKKUQQ-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

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4,4-dimethyl-N-(2,2,2-trifluoroethoxy)thian-3-amine
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methyl 4-amino-3-ethylthiane-3-carboxylate
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trans-methyl (1R,2R)-1-butyl-2-hydroxycyclopentane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate?
The IUPAC name of methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate (CID 84805977) is methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate.
What is the SMILES notation for methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate?
The canonical SMILES for methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate is COC(=O)C1(CC(F)(F)F)CCSCC1O.
What is the InChIKey of methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate?
The InChIKey is SOVMNWIRHKKUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c1-15-7(14)8(5-9(10,11)12)2-3-16-4-6(8)13/h6,13H,2-5H2,1H3.
What are the key properties of methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate?
methyl 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-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 3-hydroxy-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate is sourced from PubChem (CID 84805977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).