3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one

C10H10ClNO2S — CID 24974230

IUPAC3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one
SMILESCOc1ccc2c(c1)C(Cl)(SC)C(=O)N2
InChIInChI=1S/C10H10ClNO2S/c1-14-6-3-4-8-7(5-6)10(11,15-2)9(13)12-8/h3-5H,1-2H3,(H,12,13)
InChIKeyWJWGNVCPUDOPKQ-UHFFFAOYSA-N
MW243.72 g/mol
LogP2.40
Rot. Bonds2

About 3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one

3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one (PubChem CID 24974230) has the molecular formula C10H10ClNO2S and a molecular weight of 243.72 g/mol. Its IUPAC name is 3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one.

Molecular Properties

Compound Name3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one
PubChem CID24974230
Molecular FormulaC10H10ClNO2S
Molecular Weight243.72 g/mol
Exact Mass243.01
IUPAC Name3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one
SMILESCOc1ccc2c(c1)C(Cl)(SC)C(=O)N2
InChIInChI=1S/C10H10ClNO2S/c1-14-6-3-4-8-7(5-6)10(11,15-2)9(13)12-8/h3-5H,1-2H3,(H,12,13)
InChIKeyWJWGNVCPUDOPKQ-UHFFFAOYSA-N
XLogP2.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one?
The IUPAC name of 3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one (CID 24974230) is 3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one.
What is the SMILES notation for 3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one?
The canonical SMILES for 3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one is COc1ccc2c(c1)C(Cl)(SC)C(=O)N2.
What is the InChIKey of 3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one?
The InChIKey is WJWGNVCPUDOPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c1-14-6-3-4-8-7(5-6)10(11,15-2)9(13)12-8/h3-5H,1-2H3,(H,12,13).
What are the key properties of 3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one?
3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one has a molecular weight of 243.72 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-3-methylsulfanyl-1H-indol-2-one is sourced from PubChem (CID 24974230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).