9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane

C20H29ClO3S — CID 11188300

IUPAC9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CSc2ccc(Cl)cc2)COC2(CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C20H29ClO3S/c1-18(2,3)15-9-11-20(12-10-15)22-13-19(4,23-24-20)14-25-17-7-5-16(21)6-8-17/h5-8,15H,9-14H2,1-4H3
InChIKeyWYPDXAUWELNYQJ-UHFFFAOYSA-N
MW384.97 g/mol
LogP6.10
Rot. Bonds3

About 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane

9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane (PubChem CID 11188300) has the molecular formula C20H29ClO3S and a molecular weight of 384.97 g/mol. Its IUPAC name is 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane.

Molecular Properties

Compound Name9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
PubChem CID11188300
Molecular FormulaC20H29ClO3S
Molecular Weight384.97 g/mol
Exact Mass384.15
IUPAC Name9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane
SMILESCC1(CSc2ccc(Cl)cc2)COC2(CCC(C(C)(C)C)CC2)OO1
InChIInChI=1S/C20H29ClO3S/c1-18(2,3)15-9-11-20(12-10-15)22-13-19(4,23-24-20)14-25-17-7-5-16(21)6-8-17/h5-8,15H,9-14H2,1-4H3
InChIKeyWYPDXAUWELNYQJ-UHFFFAOYSA-N
XLogP6.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.97
LogP ≤ 56.10
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 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The IUPAC name of 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane (CID 11188300) is 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane.
What is the SMILES notation for 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The canonical SMILES for 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane is CC1(CSc2ccc(Cl)cc2)COC2(CCC(C(C)(C)C)CC2)OO1.
What is the InChIKey of 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
The InChIKey is WYPDXAUWELNYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO3S/c1-18(2,3)15-9-11-20(12-10-15)22-13-19(4,23-24-20)14-25-17-7-5-16(21)6-8-17/h5-8,15H,9-14H2,1-4H3.
What are the key properties of 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane?
9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane has a molecular weight of 384.97 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-3-[(4-chlorophenyl)sulfanylmethyl]-3-methyl-1,2,5-trioxaspiro[5.5]undecane is sourced from PubChem (CID 11188300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).