methyl 4-(1-hydroxyethyl)thiane-4-carboxylate

C9H16O3S — CID 86706176

IUPACmethyl 4-(1-hydroxyethyl)thiane-4-carboxylate
SMILESCOC(=O)C1(C(C)O)CCSCC1
InChIInChI=1S/C9H16O3S/c1-7(10)9(8(11)12-2)3-5-13-6-4-9/h7,10H,3-6H2,1-2H3
InChIKeyIGDJDVZHMRGGLW-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.05
Rot. Bonds2

About methyl 4-(1-hydroxyethyl)thiane-4-carboxylate

methyl 4-(1-hydroxyethyl)thiane-4-carboxylate (PubChem CID 86706176) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl 4-(1-hydroxyethyl)thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-hydroxyethyl)thiane-4-carboxylate
PubChem CID86706176
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Namemethyl 4-(1-hydroxyethyl)thiane-4-carboxylate
SMILESCOC(=O)C1(C(C)O)CCSCC1
InChIInChI=1S/C9H16O3S/c1-7(10)9(8(11)12-2)3-5-13-6-4-9/h7,10H,3-6H2,1-2H3
InChIKeyIGDJDVZHMRGGLW-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-hydroxyethyl)thiane-4-carboxylate?
The IUPAC name of methyl 4-(1-hydroxyethyl)thiane-4-carboxylate (CID 86706176) is methyl 4-(1-hydroxyethyl)thiane-4-carboxylate.
What is the SMILES notation for methyl 4-(1-hydroxyethyl)thiane-4-carboxylate?
The canonical SMILES for methyl 4-(1-hydroxyethyl)thiane-4-carboxylate is COC(=O)C1(C(C)O)CCSCC1.
What is the InChIKey of methyl 4-(1-hydroxyethyl)thiane-4-carboxylate?
The InChIKey is IGDJDVZHMRGGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-7(10)9(8(11)12-2)3-5-13-6-4-9/h7,10H,3-6H2,1-2H3.
What are the key properties of methyl 4-(1-hydroxyethyl)thiane-4-carboxylate?
methyl 4-(1-hydroxyethyl)thiane-4-carboxylate has a molecular weight of 204.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-hydroxyethyl)thiane-4-carboxylate is sourced from PubChem (CID 86706176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).