3-(oxan-4-yl)propane-1-thiol

C8H16OS — CID 83694812

IUPAC3-(oxan-4-yl)propane-1-thiol
SMILESSCCCC1CCOCC1
InChIInChI=1S/C8H16OS/c10-7-1-2-8-3-5-9-6-4-8/h8,10H,1-7H2
InChIKeyRVAOZIQSXSHELR-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.12
Rot. Bonds3

About 3-(oxan-4-yl)propane-1-thiol

3-(oxan-4-yl)propane-1-thiol (PubChem CID 83694812) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 3-(oxan-4-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(oxan-4-yl)propane-1-thiol
PubChem CID83694812
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name3-(oxan-4-yl)propane-1-thiol
SMILESSCCCC1CCOCC1
InChIInChI=1S/C8H16OS/c10-7-1-2-8-3-5-9-6-4-8/h8,10H,1-7H2
InChIKeyRVAOZIQSXSHELR-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)propane-1-thiol?
The IUPAC name of 3-(oxan-4-yl)propane-1-thiol (CID 83694812) is 3-(oxan-4-yl)propane-1-thiol.
What is the SMILES notation for 3-(oxan-4-yl)propane-1-thiol?
The canonical SMILES for 3-(oxan-4-yl)propane-1-thiol is SCCCC1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)propane-1-thiol?
The InChIKey is RVAOZIQSXSHELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c10-7-1-2-8-3-5-9-6-4-8/h8,10H,1-7H2.
What are the key properties of 3-(oxan-4-yl)propane-1-thiol?
3-(oxan-4-yl)propane-1-thiol has a molecular weight of 160.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)propane-1-thiol is sourced from PubChem (CID 83694812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).