3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde

C8H8O2S3 — CID 122664703

IUPAC3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde
SMILESCSc1c(C=O)sc(C=O)c1SC
InChIInChI=1S/C8H8O2S3/c1-11-7-5(3-9)13-6(4-10)8(7)12-2/h3-4H,1-2H3
InChIKeyOYJUUUWUTLRAEN-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.82
Rot. Bonds4

About 3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde

3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde (PubChem CID 122664703) has the molecular formula C8H8O2S3 and a molecular weight of 232.35 g/mol. Its IUPAC name is 3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde.

Molecular Properties

Compound Name3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde
PubChem CID122664703
Molecular FormulaC8H8O2S3
Molecular Weight232.35 g/mol
Exact Mass231.97
IUPAC Name3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde
SMILESCSc1c(C=O)sc(C=O)c1SC
InChIInChI=1S/C8H8O2S3/c1-11-7-5(3-9)13-6(4-10)8(7)12-2/h3-4H,1-2H3
InChIKeyOYJUUUWUTLRAEN-UHFFFAOYSA-N
XLogP2.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122804
4-hydroxy-3-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130985907
3,6-dimethyl-5-methylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde
CID 21479727
2-methyl-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131196585
6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130951685
3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde
CID 57240457
5-bromo-3,4-bis(3-methylbutylsulfanyl)thiophene-2-carbaldehyde
CID 139257468
4-chloro-2-hydroxy-3-methylsulfanylbenzaldehyde
CID 171368183
5-hydroxy-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131014628
3-bromo-4-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130878594
7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131219137
4-methyl-2-(4-methylsulfanylphenyl)-1,3-thiazole-5-carbaldehyde
CID 116885669

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde?
The IUPAC name of 3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde (CID 122664703) is 3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde.
What is the SMILES notation for 3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde?
The canonical SMILES for 3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde is CSc1c(C=O)sc(C=O)c1SC.
What is the InChIKey of 3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde?
The InChIKey is OYJUUUWUTLRAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S3/c1-11-7-5(3-9)13-6(4-10)8(7)12-2/h3-4H,1-2H3.
What are the key properties of 3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde?
3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde has a molecular weight of 232.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(methylsulfanyl)thiophene-2,5-dicarbaldehyde is sourced from PubChem (CID 122664703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).