2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane

C22H36OS — CID 23326566

IUPAC2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane
SMILESCC(C)CCCc1ccccc1SCCCCCC1CCCCO1
InChIInChI=1S/C22H36OS/c1-19(2)11-10-13-20-12-5-6-16-22(20)24-18-9-3-4-14-21-15-7-8-17-23-21/h5-6,12,16,19,21H,3-4,7-11,13-15,17-18H2,1-2H3
InChIKeyRGHZYRGMYJTHEM-UHFFFAOYSA-N
MW348.60 g/mol
LogP6.89
Rot. Bonds11

About 2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane

2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane (PubChem CID 23326566) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is 2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane.

Molecular Properties

Compound Name2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane
PubChem CID23326566
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane
SMILESCC(C)CCCc1ccccc1SCCCCCC1CCCCO1
InChIInChI=1S/C22H36OS/c1-19(2)11-10-13-20-12-5-6-16-22(20)24-18-9-3-4-14-21-15-7-8-17-23-21/h5-6,12,16,19,21H,3-4,7-11,13-15,17-18H2,1-2H3
InChIKeyRGHZYRGMYJTHEM-UHFFFAOYSA-N
XLogP6.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
2-(4-Methylphenyl)sulfanyloxane
CID 10104512
2-[2-(3,4-Difluorophenyl)-1-propan-2-yloxyethyl]-4-fluoro-2,3-dihydro-1-benzothiophene
CID 68404247
2-[2-(3,4-Difluorophenyl)-1-ethoxyethyl]-3-propan-2-yl-2,3-dihydro-1-benzothiophene
CID 68404413
5-[2-(4-Butylsulfanyl-3-fluoro-2-methylphenyl)ethyl]-2-propyloxane
CID 89866112
2-[(E)-2-[3-(difluoromethyl)-4-ethylsulfanyl-2-fluorophenyl]ethenyl]-5-propyloxane
CID 89869255
2-Cyclopropyl-4-((3-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran
CID 118432552
2-Cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
CID 138546496
(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
CID 174062837
Oxirane, 2,2-dimethyl-3-[3,7-dimethyl-9-(phenylthio)-3,7-nonadienyl]
CID 5367552
2,2-dimethyl-3-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]oxirane
CID 6536852
2-(4-Tert-butylphenyl)sulfanyloxane
CID 10083483

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane?
The IUPAC name of 2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane (CID 23326566) is 2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane.
What is the SMILES notation for 2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane?
The canonical SMILES for 2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane is CC(C)CCCc1ccccc1SCCCCCC1CCCCO1.
What is the InChIKey of 2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane?
The InChIKey is RGHZYRGMYJTHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36OS/c1-19(2)11-10-13-20-12-5-6-16-22(20)24-18-9-3-4-14-21-15-7-8-17-23-21/h5-6,12,16,19,21H,3-4,7-11,13-15,17-18H2,1-2H3.
What are the key properties of 2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane?
2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane has a molecular weight of 348.60 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-methylpentyl)phenyl]sulfanylpentyl]oxane is sourced from PubChem (CID 23326566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).