4-(oxan-2-yloxy)butane-1-thiol

C9H18O2S — CID 147788818

IUPAC4-(oxan-2-yloxy)butane-1-thiol
SMILESSCCCCOC1CCCCO1
InChIInChI=1S/C9H18O2S/c12-8-4-3-7-11-9-5-1-2-6-10-9/h9,12H,1-8H2
InChIKeyHJFMIKQKLSLGNL-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.24
Rot. Bonds5

About 4-(oxan-2-yloxy)butane-1-thiol

4-(oxan-2-yloxy)butane-1-thiol (PubChem CID 147788818) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)butane-1-thiol.

Molecular Properties

Compound Name4-(oxan-2-yloxy)butane-1-thiol
PubChem CID147788818
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name4-(oxan-2-yloxy)butane-1-thiol
SMILESSCCCCOC1CCCCO1
InChIInChI=1S/C9H18O2S/c12-8-4-3-7-11-9-5-1-2-6-10-9/h9,12H,1-8H2
InChIKeyHJFMIKQKLSLGNL-UHFFFAOYSA-N
XLogP2.24
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yloxy)butane-1-thiol?
The IUPAC name of 4-(oxan-2-yloxy)butane-1-thiol (CID 147788818) is 4-(oxan-2-yloxy)butane-1-thiol.
What is the SMILES notation for 4-(oxan-2-yloxy)butane-1-thiol?
The canonical SMILES for 4-(oxan-2-yloxy)butane-1-thiol is SCCCCOC1CCCCO1.
What is the InChIKey of 4-(oxan-2-yloxy)butane-1-thiol?
The InChIKey is HJFMIKQKLSLGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c12-8-4-3-7-11-9-5-1-2-6-10-9/h9,12H,1-8H2.
What are the key properties of 4-(oxan-2-yloxy)butane-1-thiol?
4-(oxan-2-yloxy)butane-1-thiol has a molecular weight of 190.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)butane-1-thiol is sourced from PubChem (CID 147788818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).