2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane

C21H40O2S — CID 70456286

IUPAC2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane
SMILESCCCCC(C)(SCCCCCCC1CCCO1)C1CCCCO1
InChIInChI=1S/C21H40O2S/c1-3-4-15-21(2,20-14-8-9-16-23-20)24-18-10-6-5-7-12-19-13-11-17-22-19/h19-20H,3-18H2,1-2H3
InChIKeyMFXHPJYIRCBZCB-UHFFFAOYSA-N
MW356.62 g/mol
LogP6.37
Rot. Bonds12

About 2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane

2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane (PubChem CID 70456286) has the molecular formula C21H40O2S and a molecular weight of 356.62 g/mol. Its IUPAC name is 2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane.

Molecular Properties

Compound Name2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane
PubChem CID70456286
Molecular FormulaC21H40O2S
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Name2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane
SMILESCCCCC(C)(SCCCCCCC1CCCO1)C1CCCCO1
InChIInChI=1S/C21H40O2S/c1-3-4-15-21(2,20-14-8-9-16-23-20)24-18-10-6-5-7-12-19-13-11-17-22-19/h19-20H,3-18H2,1-2H3
InChIKeyMFXHPJYIRCBZCB-UHFFFAOYSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(14-hexylsulfanyltetradecyl)oxane
CID 23326746
2-tetradecyloxolane
CID 10683364
2-(10-ethylsulfanyldecyl)oxane
CID 23326782
2-hexyloxolane;oxolane
CID 173130151
2-[5-[4-(oxolan-2-yl)butylsulfanyl]pentyl]oxolane
CID 57157104
2-butyloxolane;pentylcyclopentane
CID 143579314
4-ethyl-1-(oxolan-2-yl)octan-4-amine
CID 65170406
2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane
CID 20531622
3-methyl-6-(oxolan-2-yl)hexan-3-amine
CID 65166780
2-[14-(3-methylbutylsulfanyl)tetradecyl]oxane
CID 23326719
2-octadecyloxetane
CID 168986267
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane?
The IUPAC name of 2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane (CID 70456286) is 2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane.
What is the SMILES notation for 2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane?
The canonical SMILES for 2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane is CCCCC(C)(SCCCCCCC1CCCO1)C1CCCCO1.
What is the InChIKey of 2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane?
The InChIKey is MFXHPJYIRCBZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2S/c1-3-4-15-21(2,20-14-8-9-16-23-20)24-18-10-6-5-7-12-19-13-11-17-22-19/h19-20H,3-18H2,1-2H3.
What are the key properties of 2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane?
2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane has a molecular weight of 356.62 g/mol, XLogP of 6.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane is sourced from PubChem (CID 70456286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).