3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane

C21H31ClO3S — CID 134927967

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane
SMILESCC1(CSc2ccc(Cl)cc2)COC2(CCCCCCCCCC2)OO1
InChIInChI=1S/C21H31ClO3S/c1-20(17-26-19-12-10-18(22)11-13-19)16-23-21(25-24-20)14-8-6-4-2-3-5-7-9-15-21/h10-13H,2-9,14-17H2,1H3
InChIKeyACPNKULQXKJTAM-UHFFFAOYSA-N
MW399.00 g/mol
LogP6.78
Rot. Bonds3

About 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane

3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane (PubChem CID 134927967) has the molecular formula C21H31ClO3S and a molecular weight of 399.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane
PubChem CID134927967
Molecular FormulaC21H31ClO3S
Molecular Weight399.00 g/mol
Exact Mass398.17
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane
SMILESCC1(CSc2ccc(Cl)cc2)COC2(CCCCCCCCCC2)OO1
InChIInChI=1S/C21H31ClO3S/c1-20(17-26-19-12-10-18(22)11-13-19)16-23-21(25-24-20)14-8-6-4-2-3-5-7-9-15-21/h10-13H,2-9,14-17H2,1H3
InChIKeyACPNKULQXKJTAM-UHFFFAOYSA-N
XLogP6.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.00
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
3-Tert-butyl-9-[(4-chlorophenyl)sulfanylmethyl]-9-methyl-7,10,11-trioxaspiro[5.5]undecane
CID 11188300
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11710665
6-[(4-Chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane
CID 71597171
6-Methyl-3,3-dipentyl-6-(phenylsulfanylmethyl)-1,2,4-trioxane
CID 71597172
3,3-Dibutyl-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 71597949
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598074
3,3-Dibutyl-6-[(4-chlorophenyl)sulfanylmethyl]-6-methyl-1,2,4-trioxane
CID 71598075
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane
CID 71598076
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598354

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane (CID 134927967) is 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane is CC1(CSc2ccc(Cl)cc2)COC2(CCCCCCCCCC2)OO1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane?
The InChIKey is ACPNKULQXKJTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClO3S/c1-20(17-26-19-12-10-18(22)11-13-19)16-23-21(25-24-20)14-8-6-4-2-3-5-7-9-15-21/h10-13H,2-9,14-17H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane?
3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane has a molecular weight of 399.00 g/mol, XLogP of 6.78, 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[5.10]hexadecane is sourced from PubChem (CID 134927967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).