4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate

C21H34O3S — CID 54480918

IUPAC4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate
SMILESCC(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CCS
InChIInChI=1S/C21H34O3S/c1-14(24-18(22)10-11-25)8-9-15-12-16(20(2,3)4)19(23)17(13-15)21(5,6)7/h12-14,23,25H,8-11H2,1-7H3
InChIKeyXOXZKRLTVGADPR-UHFFFAOYSA-N
MW366.57 g/mol
LogP5.17
Rot. Bonds6

About 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate

4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate (PubChem CID 54480918) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate.

Molecular Properties

Compound Name4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate
PubChem CID54480918
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate
SMILESCC(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CCS
InChIInChI=1S/C21H34O3S/c1-14(24-18(22)10-11-25)8-9-15-12-16(20(2,3)4)19(23)17(13-15)21(5,6)7/h12-14,23,25H,8-11H2,1-7H3
InChIKeyXOXZKRLTVGADPR-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate?
The IUPAC name of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate (CID 54480918) is 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate.
What is the SMILES notation for 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate?
The canonical SMILES for 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate is CC(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(=O)CCS.
What is the InChIKey of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate?
The InChIKey is XOXZKRLTVGADPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3S/c1-14(24-18(22)10-11-25)8-9-15-12-16(20(2,3)4)19(23)17(13-15)21(5,6)7/h12-14,23,25H,8-11H2,1-7H3.
What are the key properties of 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate?
4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate has a molecular weight of 366.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate is sourced from PubChem (CID 54480918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).