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

C20H25ClO3S — CID 11710665

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(CSc2ccc(Cl)cc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H25ClO3S/c1-19(12-25-18-4-2-17(21)3-5-18)11-22-20(24-23-19)15-7-13-6-14(9-15)10-16(20)8-13/h2-5,13-16H,6-12H2,1H3
InChIKeyLKYBBWMABRPWHA-UHFFFAOYSA-N
MW380.94 g/mol
LogP5.32
Rot. Bonds3

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

6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] (PubChem CID 11710665) has the molecular formula C20H25ClO3S and a molecular weight of 380.94 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane].

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
PubChem CID11710665
Molecular FormulaC20H25ClO3S
Molecular Weight380.94 g/mol
Exact Mass380.12
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]
SMILESCC1(CSc2ccc(Cl)cc2)COC2(OO1)C1CC3CC(C1)CC2C3
InChIInChI=1S/C20H25ClO3S/c1-19(12-25-18-4-2-17(21)3-5-18)11-22-20(24-23-19)15-7-13-6-14(9-15)10-16(20)8-13/h2-5,13-16H,6-12H2,1H3
InChIKeyLKYBBWMABRPWHA-UHFFFAOYSA-N
XLogP5.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] (CID 11710665) is 6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane].
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] is CC1(CSc2ccc(Cl)cc2)COC2(OO1)C1CC3CC(C1)CC2C3.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
The InChIKey is LKYBBWMABRPWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO3S/c1-19(12-25-18-4-2-17(21)3-5-18)11-22-20(24-23-19)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)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane]?
6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] has a molecular weight of 380.94 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-6-methylspiro[1,2,4-trioxane-3,2'-adamantane] is sourced from PubChem (CID 11710665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).