methyl 3-hydroxythiolane-2-carboxylate

C6H10O3S — CID 18952873

IUPACmethyl 3-hydroxythiolane-2-carboxylate
SMILESCOC(=O)C1SCCC1O
InChIInChI=1S/C6H10O3S/c1-9-6(8)5-4(7)2-3-10-5/h4-5,7H,2-3H2,1H3
InChIKeyZBCFSDMPXHJPIC-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.03
Rot. Bonds1

About methyl 3-hydroxythiolane-2-carboxylate

methyl 3-hydroxythiolane-2-carboxylate (PubChem CID 18952873) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is methyl 3-hydroxythiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hydroxythiolane-2-carboxylate
PubChem CID18952873
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Namemethyl 3-hydroxythiolane-2-carboxylate
SMILESCOC(=O)C1SCCC1O
InChIInChI=1S/C6H10O3S/c1-9-6(8)5-4(7)2-3-10-5/h4-5,7H,2-3H2,1H3
InChIKeyZBCFSDMPXHJPIC-UHFFFAOYSA-N
XLogP0.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxythiolane-2-carboxylate?
The IUPAC name of methyl 3-hydroxythiolane-2-carboxylate (CID 18952873) is methyl 3-hydroxythiolane-2-carboxylate.
What is the SMILES notation for methyl 3-hydroxythiolane-2-carboxylate?
The canonical SMILES for methyl 3-hydroxythiolane-2-carboxylate is COC(=O)C1SCCC1O.
What is the InChIKey of methyl 3-hydroxythiolane-2-carboxylate?
The InChIKey is ZBCFSDMPXHJPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-9-6(8)5-4(7)2-3-10-5/h4-5,7H,2-3H2,1H3.
What are the key properties of methyl 3-hydroxythiolane-2-carboxylate?
methyl 3-hydroxythiolane-2-carboxylate has a molecular weight of 162.21 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxythiolane-2-carboxylate is sourced from PubChem (CID 18952873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).