3-[4-(disulfanyl)butyl]oxane

C9H18OS2 — CID 167054998

IUPAC3-[4-(disulfanyl)butyl]oxane
SMILESSSCCCCC1CCCOC1
InChIInChI=1S/C9H18OS2/c11-12-7-2-1-4-9-5-3-6-10-8-9/h9,11H,1-8H2
InChIKeyLXROKCVRZPUWFX-UHFFFAOYSA-N
MW206.38 g/mol
LogP3.16
Rot. Bonds5

About 3-[4-(disulfanyl)butyl]oxane

3-[4-(disulfanyl)butyl]oxane (PubChem CID 167054998) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 3-[4-(disulfanyl)butyl]oxane.

Molecular Properties

Compound Name3-[4-(disulfanyl)butyl]oxane
PubChem CID167054998
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name3-[4-(disulfanyl)butyl]oxane
SMILESSSCCCCC1CCCOC1
InChIInChI=1S/C9H18OS2/c11-12-7-2-1-4-9-5-3-6-10-8-9/h9,11H,1-8H2
InChIKeyLXROKCVRZPUWFX-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-oxan-3-yl]propane-1-thiol
CID 142369160
3-octyloxane
CID 69236112
3-(3-methylsulfanyloxypropyl)oxane
CID 143739199
3-(2-chloroethyl)oxane
CID 64867917
3-(3-ethenoxypropyl)oxane
CID 176603417
CID 88999867
CID 88999867
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
N-ethyl-2-(oxan-3-yl)ethanamine
CID 64866831
5-(oxolan-3-yl)pentanoic acid
CID 142409072
3-(5-chloropentyl)oxolane
CID 165447140
3-(oxolan-3-yl)-N-propan-2-ylpropan-1-amine
CID 64503037
5-(oxan-3-yl)pentan-2-yl acetate
CID 69403351

Frequently Asked Questions

What is the IUPAC name of 3-[4-(disulfanyl)butyl]oxane?
The IUPAC name of 3-[4-(disulfanyl)butyl]oxane (CID 167054998) is 3-[4-(disulfanyl)butyl]oxane.
What is the SMILES notation for 3-[4-(disulfanyl)butyl]oxane?
The canonical SMILES for 3-[4-(disulfanyl)butyl]oxane is SSCCCCC1CCCOC1.
What is the InChIKey of 3-[4-(disulfanyl)butyl]oxane?
The InChIKey is LXROKCVRZPUWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c11-12-7-2-1-4-9-5-3-6-10-8-9/h9,11H,1-8H2.
What are the key properties of 3-[4-(disulfanyl)butyl]oxane?
3-[4-(disulfanyl)butyl]oxane has a molecular weight of 206.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(disulfanyl)butyl]oxane is sourced from PubChem (CID 167054998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).