5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid

C20H32O4S — CID 19812047

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid
SMILESCC(C(=O)O)C(O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O4S/c1-12(18(23)24)16(21)8-9-25-13-10-14(19(2,3)4)17(22)15(11-13)20(5,6)7/h10-12,16,21-22H,8-9H2,1-7H3,(H,23,24)
InChIKeyPPMUCEKKOVCPTK-UHFFFAOYSA-N
MW368.54 g/mol
LogP4.55
Rot. Bonds6

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid

5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid (PubChem CID 19812047) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid
PubChem CID19812047
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid
SMILESCC(C(=O)O)C(O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H32O4S/c1-12(18(23)24)16(21)8-9-25-13-10-14(19(2,3)4)17(22)15(11-13)20(5,6)7/h10-12,16,21-22H,8-9H2,1-7H3,(H,23,24)
InChIKeyPPMUCEKKOVCPTK-UHFFFAOYSA-N
XLogP4.55
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
CID 88502408
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
CID 14989154
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
CID 14011816
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
CID 21449439
2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid
CID 19956264
2-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutylamino]acetic acid
CID 88599231
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
CID 88804902
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid (CID 19812047) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid is CC(C(=O)O)C(O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid?
The InChIKey is PPMUCEKKOVCPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4S/c1-12(18(23)24)16(21)8-9-25-13-10-14(19(2,3)4)17(22)15(11-13)20(5,6)7/h10-12,16,21-22H,8-9H2,1-7H3,(H,23,24).
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid?
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid has a molecular weight of 368.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid is sourced from PubChem (CID 19812047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).