1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one

C25H38O3S — CID 12006722

IUPAC1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one
SMILESCc1ccc(S(=O)C2OC(=O)CC23CCCCCCCCCCCCCC3)cc1
InChIInChI=1S/C25H38O3S/c1-21-14-16-22(17-15-21)29(27)24-25(20-23(26)28-24)18-12-10-8-6-4-2-3-5-7-9-11-13-19-25/h14-17,24H,2-13,18-20H2,1H3
InChIKeyJYIACNLAXUDYSP-UHFFFAOYSA-N
MW418.64 g/mol
LogP6.84
Rot. Bonds2

About 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one

1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one (PubChem CID 12006722) has the molecular formula C25H38O3S and a molecular weight of 418.64 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one
PubChem CID12006722
Molecular FormulaC25H38O3S
Molecular Weight418.64 g/mol
Exact Mass418.25
IUPAC Name1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one
SMILESCc1ccc(S(=O)C2OC(=O)CC23CCCCCCCCCCCCCC3)cc1
InChIInChI=1S/C25H38O3S/c1-21-14-16-22(17-15-21)29(27)24-25(20-23(26)28-24)18-12-10-8-6-4-2-3-5-7-9-11-13-19-25/h14-17,24H,2-13,18-20H2,1H3
InChIKeyJYIACNLAXUDYSP-UHFFFAOYSA-N
XLogP6.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one?
The IUPAC name of 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one (CID 12006722) is 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one?
The canonical SMILES for 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one is Cc1ccc(S(=O)C2OC(=O)CC23CCCCCCCCCCCCCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one?
The InChIKey is JYIACNLAXUDYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3S/c1-21-14-16-22(17-15-21)29(27)24-25(20-23(26)28-24)18-12-10-8-6-4-2-3-5-7-9-11-13-19-25/h14-17,24H,2-13,18-20H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one?
1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one has a molecular weight of 418.64 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfinyl-2-oxaspiro[4.14]nonadecan-3-one is sourced from PubChem (CID 12006722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).