2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane

C30H58O2S2 — CID 20531622

IUPAC2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane
SMILESC(CCCC1CCCO1)CCSC1CCCC1.CCC(C)SCCCCCCC1CCCCO1
InChIInChI=1S/C15H28OS.C15H30OS/c1(3-8-14-9-7-12-16-14)2-6-13-17-15-10-4-5-11-15;1-3-14(2)17-13-9-5-4-6-10-15-11-7-8-12-16-15/h14-15H,1-13H2;14-15H,3-13H2,1-2H3
InChIKeySTBKCJYVVUPFAI-UHFFFAOYSA-N
MW514.93 g/mol
LogP9.83
Rot. Bonds17

About 2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane

2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane (PubChem CID 20531622) has the molecular formula C30H58O2S2 and a molecular weight of 514.93 g/mol. Its IUPAC name is 2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane.

Molecular Properties

Compound Name2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane
PubChem CID20531622
Molecular FormulaC30H58O2S2
Molecular Weight514.93 g/mol
Exact Mass514.39
IUPAC Name2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane
SMILESC(CCCC1CCCO1)CCSC1CCCC1.CCC(C)SCCCCCCC1CCCCO1
InChIInChI=1S/C15H28OS.C15H30OS/c1(3-8-14-9-7-12-16-14)2-6-13-17-15-10-4-5-11-15;1-3-14(2)17-13-9-5-4-6-10-15-11-7-8-12-16-15/h14-15H,1-13H2;14-15H,3-13H2,1-2H3
InChIKeySTBKCJYVVUPFAI-UHFFFAOYSA-N
XLogP9.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.93
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(10-ethylsulfanyldecyl)oxane
CID 23326782
2-[14-(3-methylbutylsulfanyl)tetradecyl]oxane
CID 23326719
2-tetradecyloxolane
CID 10683364
2-[5-[4-(oxolan-2-yl)butylsulfanyl]pentyl]oxolane
CID 57157104
3-[3-(oxolan-2-yl)propylsulfanyl]butan-1-amine
CID 66228404
2-hexyloxolane;oxolane
CID 173130151
2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane
CID 54258088
2-[2-[6-(oxolan-2-yl)hexylsulfanyl]hexan-2-yl]oxane
CID 70456286
2-[4-[5-(oxolan-2-yl)pentan-2-ylsulfanyl]pentyl]oxolane
CID 54448834
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
2-butyloxolane;pentylcyclopentane
CID 143579314

Frequently Asked Questions

What is the IUPAC name of 2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane?
The IUPAC name of 2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane (CID 20531622) is 2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane.
What is the SMILES notation for 2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane?
The canonical SMILES for 2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane is C(CCCC1CCCO1)CCSC1CCCC1.CCC(C)SCCCCCCC1CCCCO1.
What is the InChIKey of 2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane?
The InChIKey is STBKCJYVVUPFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28OS.C15H30OS/c1(3-8-14-9-7-12-16-14)2-6-13-17-15-10-4-5-11-15;1-3-14(2)17-13-9-5-4-6-10-15-11-7-8-12-16-15/h14-15H,1-13H2;14-15H,3-13H2,1-2H3.
What are the key properties of 2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane?
2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane has a molecular weight of 514.93 g/mol, XLogP of 9.83, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-butan-2-ylsulfanylhexyl)oxane;2-(6-cyclopentylsulfanylhexyl)oxolane is sourced from PubChem (CID 20531622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).