8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane

C16H21ClO4S — CID 134929145

IUPAC8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane
SMILESCC1(CS(=O)c2ccc(Cl)cc2)CCOC2(CCCC2)OO1
InChIInChI=1S/C16H21ClO4S/c1-15(12-22(18)14-6-4-13(17)5-7-14)10-11-19-16(21-20-15)8-2-3-9-16/h4-7H,2-3,8-12H2,1H3
InChIKeyJIAGKNKTBHVOJL-UHFFFAOYSA-N
MW344.86 g/mol
LogP3.85
Rot. Bonds3

About 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane

8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane (PubChem CID 134929145) has the molecular formula C16H21ClO4S and a molecular weight of 344.86 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane.

Molecular Properties

Compound Name8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane
PubChem CID134929145
Molecular FormulaC16H21ClO4S
Molecular Weight344.86 g/mol
Exact Mass344.08
IUPAC Name8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane
SMILESCC1(CS(=O)c2ccc(Cl)cc2)CCOC2(CCCC2)OO1
InChIInChI=1S/C16H21ClO4S/c1-15(12-22(18)14-6-4-13(17)5-7-14)10-11-19-16(21-20-15)8-2-3-9-16/h4-7H,2-3,8-12H2,1H3
InChIKeyJIAGKNKTBHVOJL-UHFFFAOYSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane with MolForge

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

Launch Full Analysis

Related Compounds

3-[(4-Chlorophenyl)sulfonylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 11417105
8-(4-Chloro-phenylsulfanylmethyl)-8-methyl-6,7,10 trioxa-spiro[4.5]decane
CID 11580482
8-[(4-Chlorophenyl)sulfonylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane
CID 44420364
9-[(4-Chlorophenyl)sulfonylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
CID 16066838
8-[(4-Chlorophenyl)sulfonylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane
CID 44420337
3,3-Dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 71597949
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598354
9-[(4-Chlorophenyl)sulfinylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
CID 134928767
8-[(4-Chlorophenyl)sulfanylmethyl]-8-methyl-6,7,9-trioxaspiro[4.6]undecane
CID 60052619
9-[(4-Chlorophenyl)sulfanylmethyl]-9-methyl-7,8,10-trioxaspiro[5.6]dodecane
CID 60052625
9-[(4-Chlorophenyl)sulfanylmethyl]-9-methyl-7,8,12-trioxaspiro[5.6]dodecane
CID 60052630
8-[(4-Chlorophenyl)sulfanylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane
CID 60052631

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane?
The IUPAC name of 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane (CID 134929145) is 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane.
What is the SMILES notation for 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane?
The canonical SMILES for 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane is CC1(CS(=O)c2ccc(Cl)cc2)CCOC2(CCCC2)OO1.
What is the InChIKey of 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane?
The InChIKey is JIAGKNKTBHVOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4S/c1-15(12-22(18)14-6-4-13(17)5-7-14)10-11-19-16(21-20-15)8-2-3-9-16/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane?
8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane has a molecular weight of 344.86 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)sulfinylmethyl]-8-methyl-6,7,11-trioxaspiro[4.6]undecane is sourced from PubChem (CID 134929145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).