9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one

C12H11NOS — CID 713963

IUPAC9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one
SMILESCn1c2c(c3ccccc31)CCSC2=O
InChIInChI=1S/C12H11NOS/c1-13-10-5-3-2-4-8(10)9-6-7-15-12(14)11(9)13/h2-5H,6-7H2,1H3
InChIKeyAMLWUSQZXSHQPF-UHFFFAOYSA-N
MW217.29 g/mol
LogP2.61
Rot. Bonds

About 9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one

9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one (PubChem CID 713963) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one.

Molecular Properties

Compound Name9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one
PubChem CID713963
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one
SMILESCn1c2c(c3ccccc31)CCSC2=O
InChIInChI=1S/C12H11NOS/c1-13-10-5-3-2-4-8(10)9-6-7-15-12(14)11(9)13/h2-5H,6-7H2,1H3
InChIKeyAMLWUSQZXSHQPF-UHFFFAOYSA-N
XLogP2.61
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one?
The IUPAC name of 9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one (CID 713963) is 9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one.
What is the SMILES notation for 9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one?
The canonical SMILES for 9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one is Cn1c2c(c3ccccc31)CCSC2=O.
What is the InChIKey of 9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one?
The InChIKey is AMLWUSQZXSHQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-13-10-5-3-2-4-8(10)9-6-7-15-12(14)11(9)13/h2-5H,6-7H2,1H3.
What are the key properties of 9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one?
9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one has a molecular weight of 217.29 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-one is sourced from PubChem (CID 713963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).