9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane

C25H31ClO3S — CID 134928473

IUPAC9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC(C)(C)C1CCC2(CC1)OCC(CSc1ccc(Cl)cc1)(c1ccccc1)OO2
InChIInChI=1S/C25H31ClO3S/c1-23(2,3)19-13-15-25(16-14-19)27-17-24(28-29-25,20-7-5-4-6-8-20)18-30-22-11-9-21(26)10-12-22/h4-12,19H,13-18H2,1-3H3
InChIKeyLNSFKHZGXAEUBB-UHFFFAOYSA-N
MW447.04 g/mol
LogP7.24
Rot. Bonds4

About 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane

9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 134928473) has the molecular formula C25H31ClO3S and a molecular weight of 447.04 g/mol. Its IUPAC name is 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID134928473
Molecular FormulaC25H31ClO3S
Molecular Weight447.04 g/mol
Exact Mass446.17
IUPAC Name9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC(C)(C)C1CCC2(CC1)OCC(CSc1ccc(Cl)cc1)(c1ccccc1)OO2
InChIInChI=1S/C25H31ClO3S/c1-23(2,3)19-13-15-25(16-14-19)27-17-24(28-29-25,20-7-5-4-6-8-20)18-30-22-11-9-21(26)10-12-22/h4-12,19H,13-18H2,1-3H3
InChIKeyLNSFKHZGXAEUBB-UHFFFAOYSA-N
XLogP7.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 57.24
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-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
3,3-Bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 71598224
3-[(4-Chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
CID 46210510
3-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 101349118
3-[(4-Chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane
CID 134927865
9-Tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 134928286
7-[(4-Chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane
CID 134928664
8-[(4-Chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane
CID 134928665
(3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 143180570
3-[(4-Chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane
CID 46210511

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane (CID 134928473) is 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane is CC(C)(C)C1CCC2(CC1)OCC(CSc1ccc(Cl)cc1)(c1ccccc1)OO2.
What is the InChIKey of 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is LNSFKHZGXAEUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO3S/c1-23(2,3)19-13-15-25(16-14-19)27-17-24(28-29-25,20-7-5-4-6-8-20)18-30-22-11-9-21(26)10-12-22/h4-12,19H,13-18H2,1-3H3.
What are the key properties of 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane?
9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 447.04 g/mol, XLogP of 7.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 134928473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).