2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride

C20H33ClO3S — CID 88804902

IUPAC2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
SMILESCCCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.Cl
InChIInChI=1S/C20H32O3S.ClH/c1-8-9-10-16(18(22)23)24-13-11-14(19(2,3)4)17(21)15(12-13)20(5,6)7;/h11-12,16,21H,8-10H2,1-7H3,(H,22,23);1H
InChIKeyHDJNLHPISAWWIW-UHFFFAOYSA-N
MW389.00 g/mol
LogP6.14
Rot. Bonds6

About 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride (PubChem CID 88804902) has the molecular formula C20H33ClO3S and a molecular weight of 389.00 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
PubChem CID88804902
Molecular FormulaC20H33ClO3S
Molecular Weight389.00 g/mol
Exact Mass388.18
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
SMILESCCCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.Cl
InChIInChI=1S/C20H32O3S.ClH/c1-8-9-10-16(18(22)23)24-13-11-14(19(2,3)4)17(21)15(12-13)20(5,6)7;/h11-12,16,21H,8-10H2,1-7H3,(H,22,23);1H
InChIKeyHDJNLHPISAWWIW-UHFFFAOYSA-N
XLogP6.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.00
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutanoic acid
CID 21449439
2-(3,5-ditert-butylphenyl)sulfanyloctanoic acid
CID 21388438
2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
CID 88502408
2-(3,5-ditert-butyl-4-hydroxyphenyl)dodecanoic acid
CID 21422892
2-naphthalen-2-ylsulfanylhexanoic acid
CID 113373513
2-phenylsulfanylheptanoic acid
CID 57359587
2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol
CID 174704090
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2-phenylsulfanyltetradecanoic acid
CID 15555175

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride (CID 88804902) is 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride is CCCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O.Cl.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride?
The InChIKey is HDJNLHPISAWWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3S.ClH/c1-8-9-10-16(18(22)23)24-13-11-14(19(2,3)4)17(21)15(12-13)20(5,6)7;/h11-12,16,21H,8-10H2,1-7H3,(H,22,23);1H.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride?
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride has a molecular weight of 389.00 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride is sourced from PubChem (CID 88804902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).