3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione

C27H34O3S — CID 91895588

IUPAC3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione
SMILESCc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(C(C)C)OC2=O)c1
InChIInChI=1S/C27H34O3S/c1-18(2)27(15-14-20-10-8-7-9-11-20)17-22(28)24(25(29)30-27)31-23-16-19(3)12-13-21(23)26(4,5)6/h7-13,16,18,24H,14-15,17H2,1-6H3
InChIKeyFPODAFKDQIBIAN-UHFFFAOYSA-N
MW438.63 g/mol
LogP6.30
Rot. Bonds6

About 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione

3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione (PubChem CID 91895588) has the molecular formula C27H34O3S and a molecular weight of 438.63 g/mol. Its IUPAC name is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione
PubChem CID91895588
Molecular FormulaC27H34O3S
Molecular Weight438.63 g/mol
Exact Mass438.22
IUPAC Name3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione
SMILESCc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(C(C)C)OC2=O)c1
InChIInChI=1S/C27H34O3S/c1-18(2)27(15-14-20-10-8-7-9-11-20)17-22(28)24(25(29)30-27)31-23-16-19(3)12-13-21(23)26(4,5)6/h7-13,16,18,24H,14-15,17H2,1-6H3
InChIKeyFPODAFKDQIBIAN-UHFFFAOYSA-N
XLogP6.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione (CID 91895588) is 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione is Cc1ccc(C(C)(C)C)c(SC2C(=O)CC(CCc3ccccc3)(C(C)C)OC2=O)c1.
What is the InChIKey of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione?
The InChIKey is FPODAFKDQIBIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3S/c1-18(2)27(15-14-20-10-8-7-9-11-20)17-22(28)24(25(29)30-27)31-23-16-19(3)12-13-21(23)26(4,5)6/h7-13,16,18,24H,14-15,17H2,1-6H3.
What are the key properties of 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione?
3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione has a molecular weight of 438.63 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-5-methylphenyl)sulfanyl-6-(2-phenylethyl)-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 91895588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).