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

C21H23ClO3S — CID 46210510

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
SMILESClc1ccc(SCC2(c3ccccc3)COC3(CCCCC3)OO2)cc1
InChIInChI=1S/C21H23ClO3S/c22-18-9-11-19(12-10-18)26-16-20(17-7-3-1-4-8-17)15-23-21(25-24-20)13-5-2-6-14-21/h1,3-4,7-12H,2,5-6,13-16H2
InChIKeyGBKIVICRCCAZBS-UHFFFAOYSA-N
MW390.93 g/mol
LogP5.97
Rot. Bonds4

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

3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 46210510) has the molecular formula C21H23ClO3S and a molecular weight of 390.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID46210510
Molecular FormulaC21H23ClO3S
Molecular Weight390.93 g/mol
Exact Mass390.11
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
SMILESClc1ccc(SCC2(c3ccccc3)COC3(CCCCC3)OO2)cc1
InChIInChI=1S/C21H23ClO3S/c22-18-9-11-19(12-10-18)26-16-20(17-7-3-1-4-8-17)15-23-21(25-24-20)13-5-2-6-14-21/h1,3-4,7-12H,2,5-6,13-16H2
InChIKeyGBKIVICRCCAZBS-UHFFFAOYSA-N
XLogP5.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.93
LogP ≤ 55.97
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
8-Phenyl-8-(phenylsulfanylmethyl)-6,7,10-trioxaspiro[4.5]decane
CID 101349117
3-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 101349118
(2R,3S)-6-(4-chlorophenyl)sulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 101507225
3-[(4-Chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane
CID 134927865
1-Chloro-4-(1-hydroperoxy-1-phenyl-2-phenylsulfanylethyl)benzene
CID 134927980
3-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
CID 134928285
9-Tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 134928286
9-Tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
CID 134928473
7-[(4-Chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane
CID 134928664

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane (CID 46210510) is 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane is Clc1ccc(SCC2(c3ccccc3)COC3(CCCCC3)OO2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is GBKIVICRCCAZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO3S/c22-18-9-11-19(12-10-18)26-16-20(17-7-3-1-4-8-17)15-23-21(25-24-20)13-5-2-6-14-21/h1,3-4,7-12H,2,5-6,13-16H2.
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane?
3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 390.93 g/mol, XLogP of 5.97, 4 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-phenyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 46210510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).