3-(3-methylsulfanyloxypropyl)oxane

C9H18O2S — CID 143739199

IUPAC3-(3-methylsulfanyloxypropyl)oxane
SMILESCSOCCCC1CCCOC1
InChIInChI=1S/C9H18O2S/c1-12-11-7-3-5-9-4-2-6-10-8-9/h9H,2-8H2,1H3
InChIKeyLGVDEUYQZKQLEL-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.49
Rot. Bonds5

About 3-(3-methylsulfanyloxypropyl)oxane

3-(3-methylsulfanyloxypropyl)oxane (PubChem CID 143739199) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-(3-methylsulfanyloxypropyl)oxane.

Molecular Properties

Compound Name3-(3-methylsulfanyloxypropyl)oxane
PubChem CID143739199
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name3-(3-methylsulfanyloxypropyl)oxane
SMILESCSOCCCC1CCCOC1
InChIInChI=1S/C9H18O2S/c1-12-11-7-3-5-9-4-2-6-10-8-9/h9H,2-8H2,1H3
InChIKeyLGVDEUYQZKQLEL-UHFFFAOYSA-N
XLogP2.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethenoxypropyl)oxane
CID 176603417
3-octyloxane
CID 69236112
3-[(3R)-oxan-3-yl]propane-1-thiol
CID 142369160
3-[4-(disulfanyl)butyl]oxane
CID 167054998
3-(2-chloroethyl)oxane
CID 64867917
N-methylsulfanyl-1-(oxan-3-yl)methanamine
CID 123744693
5-(oxan-3-yl)pentan-2-yl acetate
CID 69403351
N-ethyl-2-(oxan-3-yl)ethanamine
CID 64866831
2-ethyl-5-[2-(oxan-3-yl)ethyl]oxane
CID 153020675
3-(3-chloropentyl)oxane
CID 107137866
4,4-dimethyl-1-(oxan-3-yl)pentan-3-one
CID 107137760
N,N-dimethyl-1-[(3R)-oxan-3-yl]methanamine
CID 175701227

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanyloxypropyl)oxane?
The IUPAC name of 3-(3-methylsulfanyloxypropyl)oxane (CID 143739199) is 3-(3-methylsulfanyloxypropyl)oxane.
What is the SMILES notation for 3-(3-methylsulfanyloxypropyl)oxane?
The canonical SMILES for 3-(3-methylsulfanyloxypropyl)oxane is CSOCCCC1CCCOC1.
What is the InChIKey of 3-(3-methylsulfanyloxypropyl)oxane?
The InChIKey is LGVDEUYQZKQLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-12-11-7-3-5-9-4-2-6-10-8-9/h9H,2-8H2,1H3.
What are the key properties of 3-(3-methylsulfanyloxypropyl)oxane?
3-(3-methylsulfanyloxypropyl)oxane has a molecular weight of 190.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanyloxypropyl)oxane is sourced from PubChem (CID 143739199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).