3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane

C27H35ClO3S — CID 46210511

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane
SMILESClc1ccc(SCC2(c3ccccc3)COC3(CCCCCCCCCCC3)OO2)cc1
InChIInChI=1S/C27H35ClO3S/c28-24-15-17-25(18-16-24)32-22-26(23-13-9-8-10-14-23)21-29-27(31-30-26)19-11-6-4-2-1-3-5-7-12-20-27/h8-10,13-18H,1-7,11-12,19-22H2
InChIKeyPYTHPIBOWIQPSL-UHFFFAOYSA-N
MW475.09 g/mol
LogP8.31
Rot. Bonds4

About 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane

3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane (PubChem CID 46210511) has the molecular formula C27H35ClO3S and a molecular weight of 475.09 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane
PubChem CID46210511
Molecular FormulaC27H35ClO3S
Molecular Weight475.09 g/mol
Exact Mass474.20
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane
SMILESClc1ccc(SCC2(c3ccccc3)COC3(CCCCCCCCCCC3)OO2)cc1
InChIInChI=1S/C27H35ClO3S/c28-24-15-17-25(18-16-24)32-22-26(23-13-9-8-10-14-23)21-29-27(31-30-26)19-11-6-4-2-1-3-5-7-12-20-27/h8-10,13-18H,1-7,11-12,19-22H2
InChIKeyPYTHPIBOWIQPSL-UHFFFAOYSA-N
XLogP8.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.09
LogP ≤ 58.31
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]-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-[(4-Chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.10]hexadecane
CID 134927865
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane (CID 46210511) is 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane is Clc1ccc(SCC2(c3ccccc3)COC3(CCCCCCCCCCC3)OO2)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane?
The InChIKey is PYTHPIBOWIQPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClO3S/c28-24-15-17-25(18-16-24)32-22-26(23-13-9-8-10-14-23)21-29-27(31-30-26)19-11-6-4-2-1-3-5-7-12-20-27/h8-10,13-18H,1-7,11-12,19-22H2.
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane?
3-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,5-trioxaspiro[5.11]heptadecane has a molecular weight of 475.09 g/mol, XLogP of 8.31, 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[5.11]heptadecane is sourced from PubChem (CID 46210511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).