7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde

C10H8OS3 — CID 131219137

IUPAC7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESCSc1c(C=O)ccc2cc(S)sc12
InChIInChI=1S/C10H8OS3/c1-13-9-7(5-11)3-2-6-4-8(12)14-10(6)9/h2-5,12H,1H3
InChIKeyRZKRQZSAPDRDOR-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.72
Rot. Bonds2

About 7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde

7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde (PubChem CID 131219137) has the molecular formula C10H8OS3 and a molecular weight of 240.37 g/mol. Its IUPAC name is 7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
PubChem CID131219137
Molecular FormulaC10H8OS3
Molecular Weight240.37 g/mol
Exact Mass239.97
IUPAC Name7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
SMILESCSc1c(C=O)ccc2cc(S)sc12
InChIInChI=1S/C10H8OS3/c1-13-9-7(5-11)3-2-6-4-8(12)14-10(6)9/h2-5,12H,1H3
InChIKeyRZKRQZSAPDRDOR-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde (CID 131219137) is 7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde is CSc1c(C=O)ccc2cc(S)sc12.
What is the InChIKey of 7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is RZKRQZSAPDRDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS3/c1-13-9-7(5-11)3-2-6-4-8(12)14-10(6)9/h2-5,12H,1H3.
What are the key properties of 7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde?
7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 240.37 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 131219137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).