methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate

C9H14O3S — CID 102152212

IUPACmethyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate
SMILESCOC(=O)C1=CSC(CCCO)C1
InChIInChI=1S/C9H14O3S/c1-12-9(11)7-5-8(13-6-7)3-2-4-10/h6,8,10H,2-5H2,1H3
InChIKeyHWYSSQLSFOBSRQ-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.32
Rot. Bonds4

About methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate

methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate (PubChem CID 102152212) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate
PubChem CID102152212
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate
SMILESCOC(=O)C1=CSC(CCCO)C1
InChIInChI=1S/C9H14O3S/c1-12-9(11)7-5-8(13-6-7)3-2-4-10/h6,8,10H,2-5H2,1H3
InChIKeyHWYSSQLSFOBSRQ-UHFFFAOYSA-N
XLogP1.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate?
The IUPAC name of methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate (CID 102152212) is methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate.
What is the SMILES notation for methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate?
The canonical SMILES for methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate is COC(=O)C1=CSC(CCCO)C1.
What is the InChIKey of methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate?
The InChIKey is HWYSSQLSFOBSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-12-9(11)7-5-8(13-6-7)3-2-4-10/h6,8,10H,2-5H2,1H3.
What are the key properties of methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate?
methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxypropyl)-2,3-dihydrothiophene-4-carboxylate is sourced from PubChem (CID 102152212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).