7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one

C15H19NOS — CID 3609598

IUPAC7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one
SMILESCSC1=NC2(C)CCCCC2C12C=CC(=O)C=C2
InChIInChI=1S/C15H19NOS/c1-14-8-4-3-5-12(14)15(13(16-14)18-2)9-6-11(17)7-10-15/h6-7,9-10,12H,3-5,8H2,1-2H3
InChIKeyQZGUKGVZDFXMFU-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.39
Rot. Bonds

About 7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one

7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one (PubChem CID 3609598) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one.

Molecular Properties

Compound Name7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one
PubChem CID3609598
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one
SMILESCSC1=NC2(C)CCCCC2C12C=CC(=O)C=C2
InChIInChI=1S/C15H19NOS/c1-14-8-4-3-5-12(14)15(13(16-14)18-2)9-6-11(17)7-10-15/h6-7,9-10,12H,3-5,8H2,1-2H3
InChIKeyQZGUKGVZDFXMFU-UHFFFAOYSA-N
XLogP3.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one?
The IUPAC name of 7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one (CID 3609598) is 7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one.
What is the SMILES notation for 7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one?
The canonical SMILES for 7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one is CSC1=NC2(C)CCCCC2C12C=CC(=O)C=C2.
What is the InChIKey of 7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one?
The InChIKey is QZGUKGVZDFXMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-14-8-4-3-5-12(14)15(13(16-14)18-2)9-6-11(17)7-10-15/h6-7,9-10,12H,3-5,8H2,1-2H3.
What are the key properties of 7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one?
7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one has a molecular weight of 261.39 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-2-methylsulfanylspiro[4,5,6,7-tetrahydro-3aH-indole-3,4'-cyclohexa-2,5-diene]-1'-one is sourced from PubChem (CID 3609598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).