2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol

C21H36O2S — CID 88502408

IUPAC2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
SMILESCCCCC(O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H36O2S/c1-8-9-10-15(22)11-12-24-16-13-17(20(2,3)4)19(23)18(14-16)21(5,6)7/h13-15,22-23H,8-12H2,1-7H3
InChIKeyVWADGQULAWAYIH-UHFFFAOYSA-N
MW352.58 g/mol
LogP6.02
Rot. Bonds7

About 2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol

2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol (PubChem CID 88502408) has the molecular formula C21H36O2S and a molecular weight of 352.58 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
PubChem CID88502408
Molecular FormulaC21H36O2S
Molecular Weight352.58 g/mol
Exact Mass352.24
IUPAC Name2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
SMILESCCCCC(O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H36O2S/c1-8-9-10-15(22)11-12-24-16-13-17(20(2,3)4)19(23)18(14-16)21(5,6)7/h13-15,22-23H,8-12H2,1-7H3
InChIKeyVWADGQULAWAYIH-UHFFFAOYSA-N
XLogP6.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.58
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
2,6-ditert-butyl-4-[[dibutyl-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]silyl]methylsulfanyl]phenol
CID 19088165
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-3-hydroxy-2-methylpentanoic acid
CID 19812047
2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol
CID 174704090
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
CID 88804902
5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpentan-2-one
CID 14989154
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropanal
CID 14011816
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 21449445
7-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylheptanoic acid
CID 14796229
3-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 14479948
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol (CID 88502408) is 2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol is CCCCC(O)CCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol?
The InChIKey is VWADGQULAWAYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2S/c1-8-9-10-15(22)11-12-24-16-13-17(20(2,3)4)19(23)18(14-16)21(5,6)7/h13-15,22-23H,8-12H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol?
2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol has a molecular weight of 352.58 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol is sourced from PubChem (CID 88502408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).