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

C17H25KO3S — CID 23687694

IUPACpotassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate
SMILESCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)[O-].[K+]
InChIInChI=1S/C17H26O3S.K/c1-10(15(19)20)21-11-8-12(16(2,3)4)14(18)13(9-11)17(5,6)7;/h8-10,18H,1-7H3,(H,19,20);/q;+1/p-1
InChIKeyTUFCVBMECRJIFA-UHFFFAOYSA-M
MW348.55 g/mol
LogP0.22
Rot. Bonds3

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

potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate (PubChem CID 23687694) has the molecular formula C17H25KO3S and a molecular weight of 348.55 g/mol. Its IUPAC name is potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namepotassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate
PubChem CID23687694
Molecular FormulaC17H25KO3S
Molecular Weight348.55 g/mol
Exact Mass348.12
IUPAC Namepotassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate
SMILESCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)[O-].[K+]
InChIInChI=1S/C17H26O3S.K/c1-10(15(19)20)21-11-8-12(16(2,3)4)14(18)13(9-11)17(5,6)7;/h8-10,18H,1-7H3,(H,19,20);/q;+1/p-1
InChIKeyTUFCVBMECRJIFA-UHFFFAOYSA-M
XLogP0.22
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.55
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate
CID 9484202
2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol
CID 54059051
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
CID 21449439
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
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
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
CID 88804902
CID 101108698
CID 101108698
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116

Frequently Asked Questions

What is the IUPAC name of potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate?
The IUPAC name of potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate (CID 23687694) is potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate.
What is the SMILES notation for potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate?
The canonical SMILES for potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate is CC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate?
The InChIKey is TUFCVBMECRJIFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26O3S.K/c1-10(15(19)20)21-11-8-12(16(2,3)4)14(18)13(9-11)17(5,6)7;/h8-10,18H,1-7H3,(H,19,20);/q;+1/p-1.
What are the key properties of potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate?
potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate has a molecular weight of 348.55 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanoate is sourced from PubChem (CID 23687694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).