2-(oxan-4-yl)propane-2-thiol

C8H16OS — CID 116866659

IUPAC2-(oxan-4-yl)propane-2-thiol
SMILESCC(C)(S)C1CCOCC1
InChIInChI=1S/C8H16OS/c1-8(2,10)7-3-5-9-6-4-7/h7,10H,3-6H2,1-2H3
InChIKeyWQCKQDSDWKBJJX-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.12
Rot. Bonds1

About 2-(oxan-4-yl)propane-2-thiol

2-(oxan-4-yl)propane-2-thiol (PubChem CID 116866659) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 2-(oxan-4-yl)propane-2-thiol.

Molecular Properties

Compound Name2-(oxan-4-yl)propane-2-thiol
PubChem CID116866659
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name2-(oxan-4-yl)propane-2-thiol
SMILESCC(C)(S)C1CCOCC1
InChIInChI=1S/C8H16OS/c1-8(2,10)7-3-5-9-6-4-7/h7,10H,3-6H2,1-2H3
InChIKeyWQCKQDSDWKBJJX-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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 2-(oxan-4-yl)propane-2-thiol?
The IUPAC name of 2-(oxan-4-yl)propane-2-thiol (CID 116866659) is 2-(oxan-4-yl)propane-2-thiol.
What is the SMILES notation for 2-(oxan-4-yl)propane-2-thiol?
The canonical SMILES for 2-(oxan-4-yl)propane-2-thiol is CC(C)(S)C1CCOCC1.
What is the InChIKey of 2-(oxan-4-yl)propane-2-thiol?
The InChIKey is WQCKQDSDWKBJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-8(2,10)7-3-5-9-6-4-7/h7,10H,3-6H2,1-2H3.
What are the key properties of 2-(oxan-4-yl)propane-2-thiol?
2-(oxan-4-yl)propane-2-thiol has a molecular weight of 160.28 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)propane-2-thiol is sourced from PubChem (CID 116866659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).