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

C26H33ClO3S — CID 134927865

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane
SMILESClc1ccc(SCC2(c3ccccc3)COC3(CCCCCCCCCC3)OO2)cc1
InChIInChI=1S/C26H33ClO3S/c27-23-14-16-24(17-15-23)31-21-25(22-12-8-7-9-13-22)20-28-26(30-29-25)18-10-5-3-1-2-4-6-11-19-26/h7-9,12-17H,1-6,10-11,18-21H2
InChIKeyQHWHHESBGXBKOH-UHFFFAOYSA-N
MW461.07 g/mol
LogP7.92
Rot. Bonds4

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

3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane (PubChem CID 134927865) has the molecular formula C26H33ClO3S and a molecular weight of 461.07 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane
PubChem CID134927865
Molecular FormulaC26H33ClO3S
Molecular Weight461.07 g/mol
Exact Mass460.18
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane
SMILESClc1ccc(SCC2(c3ccccc3)COC3(CCCCCCCCCC3)OO2)cc1
InChIInChI=1S/C26H33ClO3S/c27-23-14-16-24(17-15-23)31-21-25(22-12-8-7-9-13-22)20-28-26(30-29-25)18-10-5-3-1-2-4-6-11-19-26/h7-9,12-17H,1-6,10-11,18-21H2
InChIKeyQHWHHESBGXBKOH-UHFFFAOYSA-N
XLogP7.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.07
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Tert-butyl-9-[(4-chlorophenyl)sulfanylmethyl]-9-methyl-7,10,11-trioxaspiro[5.5]undecane
CID 11188300
6-[(4-Chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane
CID 71597171
3-[(4-Chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.5]undecane
CID 46210510
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-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
CID 134928285
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
8-[(4-Chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane
CID 134928665
7-Phenyl-7-(phenylsulfanylmethyl)-5,6,9-trioxaspiro[3.5]nonane
CID 134928793
1-Chloro-4-[2-[2-(2-methoxyethoxy)ethoxy]-2-phenylethyl]sulfanylbenzene
CID 146162748

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane (CID 134927865) is 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane is Clc1ccc(SCC2(c3ccccc3)COC3(CCCCCCCCCC3)OO2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane?
The InChIKey is QHWHHESBGXBKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClO3S/c27-23-14-16-24(17-15-23)31-21-25(22-12-8-7-9-13-22)20-28-26(30-29-25)18-10-5-3-1-2-4-6-11-19-26/h7-9,12-17H,1-6,10-11,18-21H2.
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane?
3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane has a molecular weight of 461.07 g/mol, XLogP of 7.92, 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[5.10]hexadecane is sourced from PubChem (CID 134927865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).