methyl 4-(2-sulfanylpropyl)furan-2-carboxylate

C9H12O3S — CID 138630113

IUPACmethyl 4-(2-sulfanylpropyl)furan-2-carboxylate
SMILESCOC(=O)c1cc(CC(C)S)co1
InChIInChI=1S/C9H12O3S/c1-6(13)3-7-4-8(12-5-7)9(10)11-2/h4-6,13H,3H2,1-2H3
InChIKeyTWLRARABZCXIJW-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.93
Rot. Bonds3

About methyl 4-(2-sulfanylpropyl)furan-2-carboxylate

methyl 4-(2-sulfanylpropyl)furan-2-carboxylate (PubChem CID 138630113) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is methyl 4-(2-sulfanylpropyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-sulfanylpropyl)furan-2-carboxylate
PubChem CID138630113
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namemethyl 4-(2-sulfanylpropyl)furan-2-carboxylate
SMILESCOC(=O)c1cc(CC(C)S)co1
InChIInChI=1S/C9H12O3S/c1-6(13)3-7-4-8(12-5-7)9(10)11-2/h4-6,13H,3H2,1-2H3
InChIKeyTWLRARABZCXIJW-UHFFFAOYSA-N
XLogP1.93
TPSA39.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-sulfanylpropyl)furan-2-carboxylate?
The IUPAC name of methyl 4-(2-sulfanylpropyl)furan-2-carboxylate (CID 138630113) is methyl 4-(2-sulfanylpropyl)furan-2-carboxylate.
What is the SMILES notation for methyl 4-(2-sulfanylpropyl)furan-2-carboxylate?
The canonical SMILES for methyl 4-(2-sulfanylpropyl)furan-2-carboxylate is COC(=O)c1cc(CC(C)S)co1.
What is the InChIKey of methyl 4-(2-sulfanylpropyl)furan-2-carboxylate?
The InChIKey is TWLRARABZCXIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-6(13)3-7-4-8(12-5-7)9(10)11-2/h4-6,13H,3H2,1-2H3.
What are the key properties of methyl 4-(2-sulfanylpropyl)furan-2-carboxylate?
methyl 4-(2-sulfanylpropyl)furan-2-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-sulfanylpropyl)furan-2-carboxylate is sourced from PubChem (CID 138630113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).