3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol

C11H22O3S — CID 19901078

IUPAC3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol
SMILESSCCCOCCCOC1CCCCO1
InChIInChI=1S/C11H22O3S/c15-10-4-7-12-6-3-9-14-11-5-1-2-8-13-11/h11,15H,1-10H2
InChIKeyWCBJSYPXSSIAJT-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.26
Rot. Bonds8

About 3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol

3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol (PubChem CID 19901078) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is 3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol.

Molecular Properties

Compound Name3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol
PubChem CID19901078
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol
SMILESSCCCOCCCOC1CCCCO1
InChIInChI=1S/C11H22O3S/c15-10-4-7-12-6-3-9-14-11-5-1-2-8-13-11/h11,15H,1-10H2
InChIKeyWCBJSYPXSSIAJT-UHFFFAOYSA-N
XLogP2.26
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Tetrahydro-pyran-2-yloxy)-ethanethiol
CID 14411018
2-[2-(Oxan-2-yloxy)ethoxy]ethanethiol
CID 19901038
5-[5-(Oxan-2-yloxy)pentoxy]pentane-1-thiol
CID 19901107
8-[(Oxan-2-yl)oxy]octane-1-thiol
CID 20238733
1-[4,6-Bis(2-sulfanylbutyl)-1,3,5-trioxan-2-yl]butane-2-thiol
CID 20502944
THP-SS-alcohol
CID 54588714
3-(Oxan-2-yloxy)propane-1-thiol
CID 57429252
2-(2-Propan-2-ylsulfanylethoxy)oxane
CID 59460174
Oxan-2-yloxymethanethiol
CID 59515178
2-Ethoxy-2-(5-ethoxypentoxy)ethanethiol
CID 87428681
2-(2-Methylsulfanylethoxy)oxane
CID 89031036
2-(3-Methylsulfanylpropoxy)oxane
CID 89085038

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol?
The IUPAC name of 3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol (CID 19901078) is 3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol.
What is the SMILES notation for 3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol?
The canonical SMILES for 3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol is SCCCOCCCOC1CCCCO1.
What is the InChIKey of 3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol?
The InChIKey is WCBJSYPXSSIAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c15-10-4-7-12-6-3-9-14-11-5-1-2-8-13-11/h11,15H,1-10H2.
What are the key properties of 3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol?
3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol has a molecular weight of 234.36 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxan-2-yloxy)propoxy]propane-1-thiol is sourced from PubChem (CID 19901078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).