(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid

C17H24O3S — CID 14796232

IUPAC(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid
SMILESCC(C)(C)c1cc(S/C=C/C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H24O3S/c1-16(2,3)12-9-11(21-8-7-14(18)19)10-13(15(12)20)17(4,5)6/h7-10,20H,1-6H3,(H,18,19)/b8-7+
InChIKeyIBECKWSHDKFRAX-BQYQJAHWSA-N
MW308.44 g/mol
LogP4.68
Rot. Bonds3

About (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid (PubChem CID 14796232) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid
PubChem CID14796232
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid
SMILESCC(C)(C)c1cc(S/C=C/C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H24O3S/c1-16(2,3)12-9-11(21-8-7-14(18)19)10-13(15(12)20)17(4,5)6/h7-10,20H,1-6H3,(H,18,19)/b8-7+
InChIKeyIBECKWSHDKFRAX-BQYQJAHWSA-N
XLogP4.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
S-(3,5-ditert-butyl-4-hydroxyphenyl) 3,5-ditert-butyl-4-hydroxybenzenecarbothioate
CID 57066094
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
CID 101108698
CID 101108698
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
CID 11114490
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
CID 21449439
2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
CID 88656141
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
CID 14011816
potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate
CID 23687694
2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid
CID 139905936

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid (CID 14796232) is (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid is CC(C)(C)c1cc(S/C=C/C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid?
The InChIKey is IBECKWSHDKFRAX-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H24O3S/c1-16(2,3)12-9-11(21-8-7-14(18)19)10-13(15(12)20)17(4,5)6/h7-10,20H,1-6H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid?
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid has a molecular weight of 308.44 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylprop-2-enoic acid is sourced from PubChem (CID 14796232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).