methyl thiane-4-carboxylate

C7H12O2S — CID 22985985

IUPACmethyl thiane-4-carboxylate
SMILESCOC(=O)C1CCSCC1
InChIInChI=1S/C7H12O2S/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3
InChIKeyOCBOIQWPCVXVKT-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.30
Rot. Bonds1

About methyl thiane-4-carboxylate

methyl thiane-4-carboxylate (PubChem CID 22985985) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is methyl thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl thiane-4-carboxylate
PubChem CID22985985
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namemethyl thiane-4-carboxylate
SMILESCOC(=O)C1CCSCC1
InChIInChI=1S/C7H12O2S/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3
InChIKeyOCBOIQWPCVXVKT-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tetrahydrothiopyran-4-carboxylic acid
CID 21598642
5-Propan-2-yl-1,4-oxathian-2-one
CID 129990500
Methyl 4-(fluoromethyl)thiane-4-carboxylate
CID 83818157
Methyl 3-fluoro-4-methylthiane-4-carboxylate
CID 84772421
Methyl 4-ethyl-3-fluorothiane-4-carboxylate
CID 84779161
Methyl 2-fluoro-2-(thian-4-yl)acetate
CID 105446133
Methyl 4-fluorothiane-3-carboxylate
CID 105530077
Methyl 3-fluorothiane-4-carboxylate
CID 105530148
Methyl 3,3-difluorothiane-4-carboxylate
CID 105530149
Methyl 2-(3-fluorothian-4-yl)acetate
CID 105530150
methyl (3R,4R)-4-fluorothiane-3-carboxylate
CID 105531159
methyl (3S,4R)-3-fluorothiane-4-carboxylate
CID 105531209

Frequently Asked Questions

What is the IUPAC name of methyl thiane-4-carboxylate?
The IUPAC name of methyl thiane-4-carboxylate (CID 22985985) is methyl thiane-4-carboxylate.
What is the SMILES notation for methyl thiane-4-carboxylate?
The canonical SMILES for methyl thiane-4-carboxylate is COC(=O)C1CCSCC1.
What is the InChIKey of methyl thiane-4-carboxylate?
The InChIKey is OCBOIQWPCVXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-9-7(8)6-2-4-10-5-3-6/h6H,2-5H2,1H3.
What are the key properties of methyl thiane-4-carboxylate?
methyl thiane-4-carboxylate has a molecular weight of 160.24 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl thiane-4-carboxylate is sourced from PubChem (CID 22985985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).