methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate

C8H10O2S2 — CID 10512323

IUPACmethyl 5-(2-sulfanylethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCS)s1
InChIInChI=1S/C8H10O2S2/c1-10-8(9)7-3-2-6(12-7)4-5-11/h2-3,11H,4-5H2,1H3
InChIKeyDIJRSWAYPPNTHR-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.01
Rot. Bonds3

About methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate

methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate (PubChem CID 10512323) has the molecular formula C8H10O2S2 and a molecular weight of 202.30 g/mol. Its IUPAC name is methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-sulfanylethyl)thiophene-2-carboxylate
PubChem CID10512323
Molecular FormulaC8H10O2S2
Molecular Weight202.30 g/mol
Exact Mass202.01
IUPAC Namemethyl 5-(2-sulfanylethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCS)s1
InChIInChI=1S/C8H10O2S2/c1-10-8(9)7-3-2-6(12-7)4-5-11/h2-3,11H,4-5H2,1H3
InChIKeyDIJRSWAYPPNTHR-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.01
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 5-(2-sulfanylethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate (CID 10512323) is methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate is COC(=O)c1ccc(CCS)s1.
What is the InChIKey of methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate?
The InChIKey is DIJRSWAYPPNTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S2/c1-10-8(9)7-3-2-6(12-7)4-5-11/h2-3,11H,4-5H2,1H3.
What are the key properties of methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate?
methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate has a molecular weight of 202.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate is sourced from PubChem (CID 10512323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).