3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane

C16H21ClO4S — CID 46210646

IUPAC3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CS(=O)c2ccc(Cl)cc2)COC2(CCCCC2)OO1
InChIInChI=1S/C16H21ClO4S/c1-15(12-22(18)14-7-5-13(17)6-8-14)11-19-16(21-20-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3
InChIKeyQVWVBQAJLXYBRM-UHFFFAOYSA-N
MW344.86 g/mol
LogP3.85
Rot. Bonds3

About 3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane

3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 46210646) has the molecular formula C16H21ClO4S and a molecular weight of 344.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID46210646
Molecular FormulaC16H21ClO4S
Molecular Weight344.86 g/mol
Exact Mass344.08
IUPAC Name3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CS(=O)c2ccc(Cl)cc2)COC2(CCCCC2)OO1
InChIInChI=1S/C16H21ClO4S/c1-15(12-22(18)14-7-5-13(17)6-8-14)11-19-16(21-20-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3
InChIKeyQVWVBQAJLXYBRM-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane (CID 46210646) is 3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane is CC1(CS(=O)c2ccc(Cl)cc2)COC2(CCCCC2)OO1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is QVWVBQAJLXYBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4S/c1-15(12-22(18)14-7-5-13(17)6-8-14)11-19-16(21-20-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]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 3-[(4-chlorophenyl)sulfinylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 46210646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).