3-(oxan-2-yloxy)propane-1-thiol

C8H16O2S — CID 57429252

IUPAC3-(oxan-2-yloxy)propane-1-thiol
SMILESSCCCOC1CCCCO1
InChIInChI=1S/C8H16O2S/c11-7-3-6-10-8-4-1-2-5-9-8/h8,11H,1-7H2
InChIKeyVZYHWMQFIWCTSE-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.85
Rot. Bonds4

About 3-(oxan-2-yloxy)propane-1-thiol

3-(oxan-2-yloxy)propane-1-thiol (PubChem CID 57429252) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-(oxan-2-yloxy)propane-1-thiol.

Molecular Properties

Compound Name3-(oxan-2-yloxy)propane-1-thiol
PubChem CID57429252
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name3-(oxan-2-yloxy)propane-1-thiol
SMILESSCCCOC1CCCCO1
InChIInChI=1S/C8H16O2S/c11-7-3-6-10-8-4-1-2-5-9-8/h8,11H,1-7H2
InChIKeyVZYHWMQFIWCTSE-UHFFFAOYSA-N
XLogP1.85
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
2H-Pyran, 2-[2-(ethynylthio)ethoxy]tetrahydro-
CID 11126997
2-[2-(Thiiran-2-yl)ethoxy]oxane
CID 12015179
2-[2-(Oxan-2-yloxy)ethoxy]ethanethiol
CID 19901038
3-[3-(Oxan-2-yloxy)propoxy]propane-1-thiol
CID 19901078
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
2-(2-Propan-2-ylsulfanylethoxy)oxane
CID 59460174
Oxan-2-yloxymethanethiol
CID 59515178
2-Ethoxy-2-(5-ethoxypentoxy)ethanethiol
CID 87428681

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yloxy)propane-1-thiol?
The IUPAC name of 3-(oxan-2-yloxy)propane-1-thiol (CID 57429252) is 3-(oxan-2-yloxy)propane-1-thiol.
What is the SMILES notation for 3-(oxan-2-yloxy)propane-1-thiol?
The canonical SMILES for 3-(oxan-2-yloxy)propane-1-thiol is SCCCOC1CCCCO1.
What is the InChIKey of 3-(oxan-2-yloxy)propane-1-thiol?
The InChIKey is VZYHWMQFIWCTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c11-7-3-6-10-8-4-1-2-5-9-8/h8,11H,1-7H2.
What are the key properties of 3-(oxan-2-yloxy)propane-1-thiol?
3-(oxan-2-yloxy)propane-1-thiol has a molecular weight of 176.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yloxy)propane-1-thiol is sourced from PubChem (CID 57429252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).