3-methyl-4-(14-methylsulfanyltetradecyl)phenol

C22H38OS — CID 159002839

IUPAC3-methyl-4-(14-methylsulfanyltetradecyl)phenol
SMILESCSCCCCCCCCCCCCCCc1ccc(O)cc1C
InChIInChI=1S/C22H38OS/c1-20-19-22(23)17-16-21(20)15-13-11-9-7-5-3-4-6-8-10-12-14-18-24-2/h16-17,19,23H,3-15,18H2,1-2H3
InChIKeySURIJUNGJQLHME-UHFFFAOYSA-N
MW350.61 g/mol
LogP7.29
Rot. Bonds15

About 3-methyl-4-(14-methylsulfanyltetradecyl)phenol

3-methyl-4-(14-methylsulfanyltetradecyl)phenol (PubChem CID 159002839) has the molecular formula C22H38OS and a molecular weight of 350.61 g/mol. Its IUPAC name is 3-methyl-4-(14-methylsulfanyltetradecyl)phenol.

Molecular Properties

Compound Name3-methyl-4-(14-methylsulfanyltetradecyl)phenol
PubChem CID159002839
Molecular FormulaC22H38OS
Molecular Weight350.61 g/mol
Exact Mass350.26
IUPAC Name3-methyl-4-(14-methylsulfanyltetradecyl)phenol
SMILESCSCCCCCCCCCCCCCCc1ccc(O)cc1C
InChIInChI=1S/C22H38OS/c1-20-19-22(23)17-16-21(20)15-13-11-9-7-5-3-4-6-8-10-12-14-18-24-2/h16-17,19,23H,3-15,18H2,1-2H3
InChIKeySURIJUNGJQLHME-UHFFFAOYSA-N
XLogP7.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.61
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-tricosylbenzene-1,3-diol
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4-hex-3-ynyl-3-methylphenol
CID 83923359
3,4-dimethylphenol;hydrofluoride
CID 163210270
4-(2-aminoethyl)-N,3-dimethyl-N-(3-methylsulfanylpropyl)aniline
CID 114238540
N,N,3-trimethyl-4-(2-methylsulfanylethyl)benzamide
CID 70933125
4-(13-methyltetradecyl)benzene-1,3-diol
CID 10268006
2-tridecylbenzene-1,4-diol
CID 19033717
4-(ethylsulfonylmethyl)-3-methylphenol
CID 117219414
12-(2,4-dimethylphenyl)dodecan-1-amine
CID 70565754

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(14-methylsulfanyltetradecyl)phenol?
The IUPAC name of 3-methyl-4-(14-methylsulfanyltetradecyl)phenol (CID 159002839) is 3-methyl-4-(14-methylsulfanyltetradecyl)phenol.
What is the SMILES notation for 3-methyl-4-(14-methylsulfanyltetradecyl)phenol?
The canonical SMILES for 3-methyl-4-(14-methylsulfanyltetradecyl)phenol is CSCCCCCCCCCCCCCCc1ccc(O)cc1C.
What is the InChIKey of 3-methyl-4-(14-methylsulfanyltetradecyl)phenol?
The InChIKey is SURIJUNGJQLHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38OS/c1-20-19-22(23)17-16-21(20)15-13-11-9-7-5-3-4-6-8-10-12-14-18-24-2/h16-17,19,23H,3-15,18H2,1-2H3.
What are the key properties of 3-methyl-4-(14-methylsulfanyltetradecyl)phenol?
3-methyl-4-(14-methylsulfanyltetradecyl)phenol has a molecular weight of 350.61 g/mol, XLogP of 7.29, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(14-methylsulfanyltetradecyl)phenol is sourced from PubChem (CID 159002839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).