6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]

C20H25ClO4S — CID 46210794

IUPAC6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(CS(=O)c2ccc(Cl)cc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H25ClO4S/c1-19(12-26(22)18-4-2-17(21)3-5-18)11-23-20(25-24-19)15-7-13-6-14(9-15)10-16(20)8-13/h2-5,13-16H,6-12H2,1H3
InChIKeyPKRFRMHAAMIGNI-UHFFFAOYSA-N
MW396.94 g/mol
LogP4.34
Rot. Bonds3

About 6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]

6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 46210794) has the molecular formula C20H25ClO4S and a molecular weight of 396.94 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID46210794
Molecular FormulaC20H25ClO4S
Molecular Weight396.94 g/mol
Exact Mass396.12
IUPAC Name6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(CS(=O)c2ccc(Cl)cc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H25ClO4S/c1-19(12-26(22)18-4-2-17(21)3-5-18)11-23-20(25-24-19)15-7-13-6-14(9-15)10-16(20)8-13/h2-5,13-16H,6-12H2,1H3
InChIKeyPKRFRMHAAMIGNI-UHFFFAOYSA-N
XLogP4.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 54.34
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-(2-Adamantylidene)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 44420373
3-(2-Adamantylidene)-7-[(4-chlorophenyl)sulfonylmethyl]-7-methyl-1,2,4-trioxepane
CID 44420346
3-Tert-butyl-9-[(4-chlorophenyl)sulfanylmethyl]-9-methyl-7,10,11-trioxaspiro[5.5]undecane
CID 11188300
6-(Benzenesulfonylmethyl)-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11337920
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11710665
6-[(4-Chlorophenyl)sulfonylmethyl]-6-methyl-spiro[1,2,4-trioxane-3,2'-adamantane]
CID 46210513
3,3-Bis(4-tert-butylcyclohexyl)-6-[(4-chlorophenyl)sulfonylmethyl]-6-methyl-1,2,4-trioxane
CID 71598224
7-[(4-Chlorophenyl)sulfinylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 134928768
6-Methyl-6-(phenylsulfanylmethyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 11279444
7-[(4-Chlorophenyl)sulfonylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 60052621
7-[(4-Chlorophenyl)sulfanylmethyl]-7-methylspiro[1,2,4-trioxepane-3,2'-adamantane]
CID 60052627
6-(Benzenesulfinylmethyl)-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
CID 60052633

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] (CID 46210794) is 6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] is CC1(CS(=O)c2ccc(Cl)cc2)COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is PKRFRMHAAMIGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO4S/c1-19(12-26(22)18-4-2-17(21)3-5-18)11-23-20(25-24-19)15-7-13-6-14(9-15)10-16(20)8-13/h2-5,13-16H,6-12H2,1H3.
What are the key properties of 6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 396.94 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfinylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 46210794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).