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

C15H19ClO3S — CID 11580482

IUPAC8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane
SMILESCC1(CSc2ccc(Cl)cc2)COC2(CCCC2)OO1
InChIInChI=1S/C15H19ClO3S/c1-14(11-20-13-6-4-12(16)5-7-13)10-17-15(19-18-14)8-2-3-9-15/h4-7H,2-3,8-11H2,1H3
InChIKeyXRFGCIXIGJBXNY-UHFFFAOYSA-N
MW314.83 g/mol
LogP4.44
Rot. Bonds3

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

8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane (PubChem CID 11580482) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane
PubChem CID11580482
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane
SMILESCC1(CSc2ccc(Cl)cc2)COC2(CCCC2)OO1
InChIInChI=1S/C15H19ClO3S/c1-14(11-20-13-6-4-12(16)5-7-13)10-17-15(19-18-14)8-2-3-9-15/h4-7H,2-3,8-11H2,1H3
InChIKeyXRFGCIXIGJBXNY-UHFFFAOYSA-N
XLogP4.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 54.44
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 8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane?
The IUPAC name of 8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane (CID 11580482) is 8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane.
What is the SMILES notation for 8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane?
The canonical SMILES for 8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane is CC1(CSc2ccc(Cl)cc2)COC2(CCCC2)OO1.
What is the InChIKey of 8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane?
The InChIKey is XRFGCIXIGJBXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3S/c1-14(11-20-13-6-4-12(16)5-7-13)10-17-15(19-18-14)8-2-3-9-15/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane?
8-[(4-chlorophenyl)sulfanylmethyl]-8-methyl-6,7,10-trioxaspiro[4.5]decane has a molecular weight of 314.83 g/mol, XLogP of 4.44, 3 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-methyl-6,7,10-trioxaspiro[4.5]decane is sourced from PubChem (CID 11580482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).