(3R)-3-(5-methoxypentylsulfanyl)oxane

C11H22O2S — CID 97345887

IUPAC(3R)-3-(5-methoxypentylsulfanyl)oxane
SMILESCOCCCCCS[C@@H]1CCCOC1
InChIInChI=1S/C11H22O2S/c1-12-7-3-2-4-9-14-11-6-5-8-13-10-11/h11H,2-10H2,1H3/t11-/m1/s1
InChIKeyKROSJQSHADMLAM-LLVKDONJSA-N
MW218.36 g/mol
LogP2.72
Rot. Bonds7

About (3R)-3-(5-methoxypentylsulfanyl)oxane

(3R)-3-(5-methoxypentylsulfanyl)oxane (PubChem CID 97345887) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is (3R)-3-(5-methoxypentylsulfanyl)oxane.

Molecular Properties

Compound Name(3R)-3-(5-methoxypentylsulfanyl)oxane
PubChem CID97345887
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name(3R)-3-(5-methoxypentylsulfanyl)oxane
SMILESCOCCCCCS[C@@H]1CCCOC1
InChIInChI=1S/C11H22O2S/c1-12-7-3-2-4-9-14-11-6-5-8-13-10-11/h11H,2-10H2,1H3/t11-/m1/s1
InChIKeyKROSJQSHADMLAM-LLVKDONJSA-N
XLogP2.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-methoxypentylsulfanyl)oxane?
The IUPAC name of (3R)-3-(5-methoxypentylsulfanyl)oxane (CID 97345887) is (3R)-3-(5-methoxypentylsulfanyl)oxane.
What is the SMILES notation for (3R)-3-(5-methoxypentylsulfanyl)oxane?
The canonical SMILES for (3R)-3-(5-methoxypentylsulfanyl)oxane is COCCCCCS[C@@H]1CCCOC1.
What is the InChIKey of (3R)-3-(5-methoxypentylsulfanyl)oxane?
The InChIKey is KROSJQSHADMLAM-LLVKDONJSA-N. The full InChI is InChI=1S/C11H22O2S/c1-12-7-3-2-4-9-14-11-6-5-8-13-10-11/h11H,2-10H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-(5-methoxypentylsulfanyl)oxane?
(3R)-3-(5-methoxypentylsulfanyl)oxane has a molecular weight of 218.36 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-methoxypentylsulfanyl)oxane is sourced from PubChem (CID 97345887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).