2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde

C11H8O2S2 — CID 15933601

IUPAC2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde
SMILESCSc1sc2ccccc2c(=O)c1C=O
InChIInChI=1S/C11H8O2S2/c1-14-11-8(6-12)10(13)7-4-2-3-5-9(7)15-11/h2-6H,1H3
InChIKeyIHVIFUGAQCYWTG-UHFFFAOYSA-N
MW236.32 g/mol
LogP2.80
Rot. Bonds2

About 2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde

2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde (PubChem CID 15933601) has the molecular formula C11H8O2S2 and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde.

Molecular Properties

Compound Name2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde
PubChem CID15933601
Molecular FormulaC11H8O2S2
Molecular Weight236.32 g/mol
Exact Mass236.00
IUPAC Name2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde
SMILESCSc1sc2ccccc2c(=O)c1C=O
InChIInChI=1S/C11H8O2S2/c1-14-11-8(6-12)10(13)7-4-2-3-5-9(7)15-11/h2-6H,1H3
InChIKeyIHVIFUGAQCYWTG-UHFFFAOYSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde?
The IUPAC name of 2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde (CID 15933601) is 2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde.
What is the SMILES notation for 2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde?
The canonical SMILES for 2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde is CSc1sc2ccccc2c(=O)c1C=O.
What is the InChIKey of 2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde?
The InChIKey is IHVIFUGAQCYWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2S2/c1-14-11-8(6-12)10(13)7-4-2-3-5-9(7)15-11/h2-6H,1H3.
What are the key properties of 2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde?
2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde has a molecular weight of 236.32 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-oxothiochromene-3-carbaldehyde is sourced from PubChem (CID 15933601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).