3,4-dihexyl-2-sulfanylphenol

C18H30OS — CID 150068054

IUPAC3,4-dihexyl-2-sulfanylphenol
SMILESCCCCCCc1ccc(O)c(S)c1CCCCCC
InChIInChI=1S/C18H30OS/c1-3-5-7-9-11-15-13-14-17(19)18(20)16(15)12-10-8-6-4-2/h13-14,19-20H,3-12H2,1-2H3
InChIKeyDORPSKPQCMDLLO-UHFFFAOYSA-N
MW294.50 g/mol
LogP5.93
Rot. Bonds10

About 3,4-dihexyl-2-sulfanylphenol

3,4-dihexyl-2-sulfanylphenol (PubChem CID 150068054) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 3,4-dihexyl-2-sulfanylphenol.

Molecular Properties

Compound Name3,4-dihexyl-2-sulfanylphenol
PubChem CID150068054
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name3,4-dihexyl-2-sulfanylphenol
SMILESCCCCCCc1ccc(O)c(S)c1CCCCCC
InChIInChI=1S/C18H30OS/c1-3-5-7-9-11-15-13-14-17(19)18(20)16(15)12-10-8-6-4-2/h13-14,19-20H,3-12H2,1-2H3
InChIKeyDORPSKPQCMDLLO-UHFFFAOYSA-N
XLogP5.93
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-diheptyl-2-hexylphenol
CID 66866250
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196
2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
CID 70404380
2,3-dihexylbenzene-1,4-diol
CID 69329716
2,3-di(nonadecyl)phenol
CID 151687635
3,4,9,10-tetradodecylpicene
CID 58426518
2-butyl-3-hexylphenol
CID 141346396
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
2-pentyl-3,4-dipropylphenol
CID 66866454

Frequently Asked Questions

What is the IUPAC name of 3,4-dihexyl-2-sulfanylphenol?
The IUPAC name of 3,4-dihexyl-2-sulfanylphenol (CID 150068054) is 3,4-dihexyl-2-sulfanylphenol.
What is the SMILES notation for 3,4-dihexyl-2-sulfanylphenol?
The canonical SMILES for 3,4-dihexyl-2-sulfanylphenol is CCCCCCc1ccc(O)c(S)c1CCCCCC.
What is the InChIKey of 3,4-dihexyl-2-sulfanylphenol?
The InChIKey is DORPSKPQCMDLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30OS/c1-3-5-7-9-11-15-13-14-17(19)18(20)16(15)12-10-8-6-4-2/h13-14,19-20H,3-12H2,1-2H3.
What are the key properties of 3,4-dihexyl-2-sulfanylphenol?
3,4-dihexyl-2-sulfanylphenol has a molecular weight of 294.50 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihexyl-2-sulfanylphenol is sourced from PubChem (CID 150068054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).