2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde

C10H8OS2 — CID 130821354

IUPAC2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde
SMILESCc1sc2cccc(S)c2c1C=O
InChIInChI=1S/C10H8OS2/c1-6-7(5-11)10-8(12)3-2-4-9(10)13-6/h2-5,12H,1H3
InChIKeyHVBWUWSRQATAFP-UHFFFAOYSA-N
MW208.31 g/mol
LogP3.31
Rot. Bonds1

About 2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde

2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde (PubChem CID 130821354) has the molecular formula C10H8OS2 and a molecular weight of 208.31 g/mol. Its IUPAC name is 2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde
PubChem CID130821354
Molecular FormulaC10H8OS2
Molecular Weight208.31 g/mol
Exact Mass208.00
IUPAC Name2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde
SMILESCc1sc2cccc(S)c2c1C=O
InChIInChI=1S/C10H8OS2/c1-6-7(5-11)10-8(12)3-2-4-9(10)13-6/h2-5,12H,1H3
InChIKeyHVBWUWSRQATAFP-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(sulfanyl)benzaldehyde
CID 151971479
2-methyl-1-benzothiophene-3-carbaldehyde
CID 3775467
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130884370
3-ethenyl-2,4-dimethyl-1-benzothiophene
CID 145447214
2-methyl-4-methylsulfanyl-1-benzothiophene-3-thiol
CID 131057231
5-methoxy-2-methyl-4-nitro-1-benzothiophene-3-carbaldehyde
CID 121224689
3-bromo-4-sulfanyl-1-benzothiophene-2-carboxylic acid
CID 131096718
4-methoxy-1-benzothiophene-2,3-dicarbaldehyde
CID 155577490
4-sulfanyl-1,2-benzothiazol-3-one
CID 123166772
15-methyl-14-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaen-8-one
CID 141177162
4-chloro-2-iodo-1-benzothiophene-3-carbaldehyde
CID 131014353
2-fluoro-7-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130854629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde (CID 130821354) is 2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde is Cc1sc2cccc(S)c2c1C=O.
What is the InChIKey of 2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde?
The InChIKey is HVBWUWSRQATAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS2/c1-6-7(5-11)10-8(12)3-2-4-9(10)13-6/h2-5,12H,1H3.
What are the key properties of 2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde?
2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde has a molecular weight of 208.31 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-sulfanyl-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 130821354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).