7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane

C19H19ClO3S — CID 134928664

IUPAC7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane
SMILESClc1ccc(SCC2(c3ccccc3)COC3(CCC3)OO2)cc1
InChIInChI=1S/C19H19ClO3S/c20-16-7-9-17(10-8-16)24-14-18(15-5-2-1-3-6-15)13-21-19(23-22-18)11-4-12-19/h1-3,5-10H,4,11-14H2
InChIKeyITYCTKXRLMLZHY-UHFFFAOYSA-N
MW362.88 g/mol
LogP5.19
Rot. Bonds4

About 7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane

7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane (PubChem CID 134928664) has the molecular formula C19H19ClO3S and a molecular weight of 362.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane.

Molecular Properties

Compound Name7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane
PubChem CID134928664
Molecular FormulaC19H19ClO3S
Molecular Weight362.88 g/mol
Exact Mass362.07
IUPAC Name7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane
SMILESClc1ccc(SCC2(c3ccccc3)COC3(CCC3)OO2)cc1
InChIInChI=1S/C19H19ClO3S/c20-16-7-9-17(10-8-16)24-14-18(15-5-2-1-3-6-15)13-21-19(23-22-18)11-4-12-19/h1-3,5-10H,4,11-14H2
InChIKeyITYCTKXRLMLZHY-UHFFFAOYSA-N
XLogP5.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.88
LogP ≤ 55.19
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
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
(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 7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane?
The IUPAC name of 7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane (CID 134928664) is 7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane.
What is the SMILES notation for 7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane?
The canonical SMILES for 7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane is Clc1ccc(SCC2(c3ccccc3)COC3(CCC3)OO2)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane?
The InChIKey is ITYCTKXRLMLZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO3S/c20-16-7-9-17(10-8-16)24-14-18(15-5-2-1-3-6-15)13-21-19(23-22-18)11-4-12-19/h1-3,5-10H,4,11-14H2.
What are the key properties of 7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane?
7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane has a molecular weight of 362.88 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)sulfanylmethyl]-7-phenyl-5,6,9-trioxaspiro[3.5]nonane is sourced from PubChem (CID 134928664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).