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

C16H21ClO3S — CID 11688488

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CSc2ccc(Cl)cc2)COC2(CCCCC2)OO1
InChIInChI=1S/C16H21ClO3S/c1-15(12-21-14-7-5-13(17)6-8-14)11-18-16(20-19-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3
InChIKeyPVHCLUKMPHPUNF-UHFFFAOYSA-N
MW328.86 g/mol
LogP4.83
Rot. Bonds3

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

3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 11688488) has the molecular formula C16H21ClO3S and a molecular weight of 328.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID11688488
Molecular FormulaC16H21ClO3S
Molecular Weight328.86 g/mol
Exact Mass328.09
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CSc2ccc(Cl)cc2)COC2(CCCCC2)OO1
InChIInChI=1S/C16H21ClO3S/c1-15(12-21-14-7-5-13(17)6-8-14)11-18-16(20-19-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3
InChIKeyPVHCLUKMPHPUNF-UHFFFAOYSA-N
XLogP4.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 54.83
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)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane (CID 11688488) is 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane is CC1(CSc2ccc(Cl)cc2)COC2(CCCCC2)OO1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is PVHCLUKMPHPUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3S/c1-15(12-21-14-7-5-13(17)6-8-14)11-18-16(20-19-15)9-3-2-4-10-16/h5-8H,2-4,9-12H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 328.86 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 11688488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).