2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol

C22H30O2S — CID 22325369

IUPAC2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
SMILESCCCCc1cc(Sc2cc(C)c(O)c(CCCC)c2)cc(C)c1O
InChIInChI=1S/C22H30O2S/c1-5-7-9-17-13-19(11-15(3)21(17)23)25-20-12-16(4)22(24)18(14-20)10-8-6-2/h11-14,23-24H,5-10H2,1-4H3
InChIKeyFMQNGHSTJXBUOL-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.55
Rot. Bonds8

About 2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol

2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol (PubChem CID 22325369) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol.

Molecular Properties

Compound Name2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
PubChem CID22325369
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol
SMILESCCCCc1cc(Sc2cc(C)c(O)c(CCCC)c2)cc(C)c1O
InChIInChI=1S/C22H30O2S/c1-5-7-9-17-13-19(11-15(3)21(17)23)25-20-12-16(4)22(24)18(14-20)10-8-6-2/h11-14,23-24H,5-10H2,1-4H3
InChIKeyFMQNGHSTJXBUOL-UHFFFAOYSA-N
XLogP6.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-butyl-3,6-dimethylbenzene-1,2-diol
CID 87874831
4-butyl-2,3,6-trimethylphenol
CID 91610949
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
2-methyl-6-undecylphenol
CID 174998801
2,6-dibutyl-4-[[(3,5-dibutyl-4-hydroxyphenyl)sulfanylmethyl-dimethylsilyl]methylsulfanyl]phenol
CID 19103299
4-butyl-2,6-didodecylphenol
CID 66619638
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
2-butyl-6-[(3-butyl-2-hydroxy-5-methylphenyl)disulfanyl]-4-methylphenol
CID 139889373
2-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylsulfanylmethyl]-6-methylphenol
CID 87160979
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
2-methyl-6-propylbenzene-1,4-diol
CID 11708116

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol?
The IUPAC name of 2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol (CID 22325369) is 2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol.
What is the SMILES notation for 2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol?
The canonical SMILES for 2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol is CCCCc1cc(Sc2cc(C)c(O)c(CCCC)c2)cc(C)c1O.
What is the InChIKey of 2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol?
The InChIKey is FMQNGHSTJXBUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-5-7-9-17-13-19(11-15(3)21(17)23)25-20-12-16(4)22(24)18(14-20)10-8-6-2/h11-14,23-24H,5-10H2,1-4H3.
What are the key properties of 2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol?
2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol has a molecular weight of 358.55 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(3-butyl-4-hydroxy-5-methylphenyl)sulfanyl-6-methylphenol is sourced from PubChem (CID 22325369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).