8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane

C20H21ClO3S — CID 134928665

IUPAC8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane
SMILESClc1ccc(SCC2(c3ccccc3)COC3(CCCC3)OO2)cc1
InChIInChI=1S/C20H21ClO3S/c21-17-8-10-18(11-9-17)25-15-19(16-6-2-1-3-7-16)14-22-20(24-23-19)12-4-5-13-20/h1-3,6-11H,4-5,12-15H2
InChIKeyRULZOPOFNHIQLJ-UHFFFAOYSA-N
MW376.90 g/mol
LogP5.58
Rot. Bonds4

About 8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane

8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane (PubChem CID 134928665) has the molecular formula C20H21ClO3S and a molecular weight of 376.90 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane
PubChem CID134928665
Molecular FormulaC20H21ClO3S
Molecular Weight376.90 g/mol
Exact Mass376.09
IUPAC Name8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane
SMILESClc1ccc(SCC2(c3ccccc3)COC3(CCCC3)OO2)cc1
InChIInChI=1S/C20H21ClO3S/c21-17-8-10-18(11-9-17)25-15-19(16-6-2-1-3-7-16)14-22-20(24-23-19)12-4-5-13-20/h1-3,6-11H,4-5,12-15H2
InChIKeyRULZOPOFNHIQLJ-UHFFFAOYSA-N
XLogP5.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.90
LogP ≤ 55.58
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
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
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
(3R)-9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
CID 143180570

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane?
The IUPAC name of 8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane (CID 134928665) is 8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane.
What is the SMILES notation for 8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane?
The canonical SMILES for 8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane is Clc1ccc(SCC2(c3ccccc3)COC3(CCCC3)OO2)cc1.
What is the InChIKey of 8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane?
The InChIKey is RULZOPOFNHIQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO3S/c21-17-8-10-18(11-9-17)25-15-19(16-6-2-1-3-7-16)14-22-20(24-23-19)12-4-5-13-20/h1-3,6-11H,4-5,12-15H2.
What are the key properties of 8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane?
8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane has a molecular weight of 376.90 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)sulfanylmethyl]-8-phenyl-6,7,10-trioxaspiro[4.5]decane is sourced from PubChem (CID 134928665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).