methyl 4-(hydroxymethyl)thiophene-2-carboxylate

C7H8O3S — CID 58938167

IUPACmethyl 4-(hydroxymethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CO)cs1
InChIInChI=1S/C7H8O3S/c1-10-7(9)6-2-5(3-8)4-11-6/h2,4,8H,3H2,1H3
InChIKeyDIWUSXANPCXFSZ-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.03
Rot. Bonds2

About methyl 4-(hydroxymethyl)thiophene-2-carboxylate

methyl 4-(hydroxymethyl)thiophene-2-carboxylate (PubChem CID 58938167) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is methyl 4-(hydroxymethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(hydroxymethyl)thiophene-2-carboxylate
PubChem CID58938167
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Namemethyl 4-(hydroxymethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CO)cs1
InChIInChI=1S/C7H8O3S/c1-10-7(9)6-2-5(3-8)4-11-6/h2,4,8H,3H2,1H3
InChIKeyDIWUSXANPCXFSZ-UHFFFAOYSA-N
XLogP1.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(hydroxymethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-(hydroxymethyl)thiophene-2-carboxylate (CID 58938167) is methyl 4-(hydroxymethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(hydroxymethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-(hydroxymethyl)thiophene-2-carboxylate is COC(=O)c1cc(CO)cs1.
What is the InChIKey of methyl 4-(hydroxymethyl)thiophene-2-carboxylate?
The InChIKey is DIWUSXANPCXFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-10-7(9)6-2-5(3-8)4-11-6/h2,4,8H,3H2,1H3.
What are the key properties of methyl 4-(hydroxymethyl)thiophene-2-carboxylate?
methyl 4-(hydroxymethyl)thiophene-2-carboxylate has a molecular weight of 172.20 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hydroxymethyl)thiophene-2-carboxylate is sourced from PubChem (CID 58938167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).