5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one

C10H8OS2 — CID 137348456

IUPAC5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one
SMILESC=C1C=Cc2csc(SC)c2C1=O
InChIInChI=1S/C10H8OS2/c1-6-3-4-7-5-13-10(12-2)8(7)9(6)11/h3-5H,1H2,2H3
InChIKeyBRJSKZMFXIHQOD-UHFFFAOYSA-N
MW208.31 g/mol
LogP3.24
Rot. Bonds1

About 5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one

5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one (PubChem CID 137348456) has the molecular formula C10H8OS2 and a molecular weight of 208.31 g/mol. Its IUPAC name is 5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one.

Molecular Properties

Compound Name5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one
PubChem CID137348456
Molecular FormulaC10H8OS2
Molecular Weight208.31 g/mol
Exact Mass208.00
IUPAC Name5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one
SMILESC=C1C=Cc2csc(SC)c2C1=O
InChIInChI=1S/C10H8OS2/c1-6-3-4-7-5-13-10(12-2)8(7)9(6)11/h3-5H,1H2,2H3
InChIKeyBRJSKZMFXIHQOD-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one?
The IUPAC name of 5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one (CID 137348456) is 5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one.
What is the SMILES notation for 5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one?
The canonical SMILES for 5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one is C=C1C=Cc2csc(SC)c2C1=O.
What is the InChIKey of 5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one?
The InChIKey is BRJSKZMFXIHQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS2/c1-6-3-4-7-5-13-10(12-2)8(7)9(6)11/h3-5H,1H2,2H3.
What are the key properties of 5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one?
5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one has a molecular weight of 208.31 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-3-methylsulfanyl-2-benzothiophen-4-one is sourced from PubChem (CID 137348456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).