2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one

C12H13NOS2 — CID 11139593

IUPAC2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one
SMILESCSC(SC)=C1C(=O)c2ccccc2N1C
InChIInChI=1S/C12H13NOS2/c1-13-9-7-5-4-6-8(9)11(14)10(13)12(15-2)16-3/h4-7H,1-3H3
InChIKeyWJDWFVOZYRRBQR-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.21
Rot. Bonds2

About 2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one

2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one (PubChem CID 11139593) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one.

Molecular Properties

Compound Name2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one
PubChem CID11139593
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC Name2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one
SMILESCSC(SC)=C1C(=O)c2ccccc2N1C
InChIInChI=1S/C12H13NOS2/c1-13-9-7-5-4-6-8(9)11(14)10(13)12(15-2)16-3/h4-7H,1-3H3
InChIKeyWJDWFVOZYRRBQR-UHFFFAOYSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one?
The IUPAC name of 2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one (CID 11139593) is 2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one.
What is the SMILES notation for 2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one?
The canonical SMILES for 2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one is CSC(SC)=C1C(=O)c2ccccc2N1C.
What is the InChIKey of 2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one?
The InChIKey is WJDWFVOZYRRBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-13-9-7-5-4-6-8(9)11(14)10(13)12(15-2)16-3/h4-7H,1-3H3.
What are the key properties of 2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one?
2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one has a molecular weight of 251.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfanyl)methylidene]-1-methylindol-3-one is sourced from PubChem (CID 11139593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).