2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol

C19H32OS — CID 174704090

IUPAC2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol
SMILESCCCCC(S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H32OS/c1-8-9-10-16(21)13-11-14(18(2,3)4)17(20)15(12-13)19(5,6)7/h11-12,16,20-21H,8-10H2,1-7H3
InChIKeyBCFVQBHNVWIBKZ-UHFFFAOYSA-N
MW308.53 g/mol
LogP6.15
Rot. Bonds4

About 2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol

2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol (PubChem CID 174704090) has the molecular formula C19H32OS and a molecular weight of 308.53 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol
PubChem CID174704090
Molecular FormulaC19H32OS
Molecular Weight308.53 g/mol
Exact Mass308.22
IUPAC Name2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol
SMILESCCCCC(S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H32OS/c1-8-9-10-16(21)13-11-14(18(2,3)4)17(20)15(12-13)19(5,6)7/h11-12,16,20-21H,8-10H2,1-7H3
InChIKeyBCFVQBHNVWIBKZ-UHFFFAOYSA-N
XLogP6.15
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.53
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
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)dodecanoic acid
CID 21422892
2,6-ditert-butyl-4-(3-hydroxyheptylsulfanyl)phenol
CID 88502408
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
4-butyl-2,6-ditert-butylphenol
CID 158079570
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid;hydrochloride
CID 88804902
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
CID 160518697
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047
2,6-ditert-butyl-4-decoxyphenol
CID 18417198

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol (CID 174704090) is 2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol is CCCCC(S)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol?
The InChIKey is BCFVQBHNVWIBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32OS/c1-8-9-10-16(21)13-11-14(18(2,3)4)17(20)15(12-13)19(5,6)7/h11-12,16,20-21H,8-10H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol?
2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol has a molecular weight of 308.53 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol is sourced from PubChem (CID 174704090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).