6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane

C26H35ClO3S — CID 71597171

IUPAC6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane
SMILESCCCCCC1(CCCCC)OCC(CSc2ccc(Cl)cc2)(c2ccccc2)OO1
InChIInChI=1S/C26H35ClO3S/c1-3-5-10-18-26(19-11-6-4-2)28-20-25(29-30-26,22-12-8-7-9-13-22)21-31-24-16-14-23(27)15-17-24/h7-9,12-17H,3-6,10-11,18-21H2,1-2H3
InChIKeyVSQUCPYKYQWDPK-UHFFFAOYSA-N
MW463.08 g/mol
LogP8.16
Rot. Bonds12

About 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane

6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane (PubChem CID 71597171) has the molecular formula C26H35ClO3S and a molecular weight of 463.08 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane.

Molecular Properties

Compound Name6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane
PubChem CID71597171
Molecular FormulaC26H35ClO3S
Molecular Weight463.08 g/mol
Exact Mass462.20
IUPAC Name6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane
SMILESCCCCCC1(CCCCC)OCC(CSc2ccc(Cl)cc2)(c2ccccc2)OO1
InChIInChI=1S/C26H35ClO3S/c1-3-5-10-18-26(19-11-6-4-2)28-20-25(29-30-26,22-12-8-7-9-13-22)21-31-24-16-14-23(27)15-17-24/h7-9,12-17H,3-6,10-11,18-21H2,1-2H3
InChIKeyVSQUCPYKYQWDPK-UHFFFAOYSA-N
XLogP8.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.08
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Tert-butyl-9-[(4-chlorophenyl)sulfanylmethyl]-9-methyl-7,10,11-trioxaspiro[5.5]undecane
CID 11188300
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-dipentyl-1,2,4-trioxane
CID 71598074
6-[(4-Chlorophenyl)sulfanylmethyl]-6-methyl-3,3-di(undecyl)-1,2,4-trioxane
CID 71598076
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-[(4-Chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.10]hexadecane
CID 134927967
3-Phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.10]hexadecane
CID 134928285
9-Tert-butyl-3-phenyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 134928286
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

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane?
The IUPAC name of 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane (CID 71597171) is 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane.
What is the SMILES notation for 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane?
The canonical SMILES for 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane is CCCCCC1(CCCCC)OCC(CSc2ccc(Cl)cc2)(c2ccccc2)OO1.
What is the InChIKey of 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane?
The InChIKey is VSQUCPYKYQWDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClO3S/c1-3-5-10-18-26(19-11-6-4-2)28-20-25(29-30-26,22-12-8-7-9-13-22)21-31-24-16-14-23(27)15-17-24/h7-9,12-17H,3-6,10-11,18-21H2,1-2H3.
What are the key properties of 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane?
6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane has a molecular weight of 463.08 g/mol, XLogP of 8.16, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)sulfanylmethyl]-3,3-dipentyl-6-phenyl-1,2,4-trioxane is sourced from PubChem (CID 71597171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).