3,4-dihydro-2H-pyran-5-thiol

C5H8OS — CID 87331003

IUPAC3,4-dihydro-2H-pyran-5-thiol
SMILESSC1=COCCC1
InChIInChI=1S/C5H8OS/c7-5-2-1-3-6-4-5/h4,7H,1-3H2
InChIKeyXGHAXGJYZDQFFJ-UHFFFAOYSA-N
MW116.19 g/mol
LogP1.57
Rot. Bonds

About 3,4-dihydro-2H-pyran-5-thiol

3,4-dihydro-2H-pyran-5-thiol (PubChem CID 87331003) has the molecular formula C5H8OS and a molecular weight of 116.19 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-5-thiol.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-5-thiol
PubChem CID87331003
Molecular FormulaC5H8OS
Molecular Weight116.19 g/mol
Exact Mass116.03
IUPAC Name3,4-dihydro-2H-pyran-5-thiol
SMILESSC1=COCCC1
InChIInChI=1S/C5H8OS/c7-5-2-1-3-6-4-5/h4,7H,1-3H2
InChIKeyXGHAXGJYZDQFFJ-UHFFFAOYSA-N
XLogP1.57
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 51.57
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 3,4-dihydro-2H-pyran-5-thiol?
The IUPAC name of 3,4-dihydro-2H-pyran-5-thiol (CID 87331003) is 3,4-dihydro-2H-pyran-5-thiol.
What is the SMILES notation for 3,4-dihydro-2H-pyran-5-thiol?
The canonical SMILES for 3,4-dihydro-2H-pyran-5-thiol is SC1=COCCC1.
What is the InChIKey of 3,4-dihydro-2H-pyran-5-thiol?
The InChIKey is XGHAXGJYZDQFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c7-5-2-1-3-6-4-5/h4,7H,1-3H2.
What are the key properties of 3,4-dihydro-2H-pyran-5-thiol?
3,4-dihydro-2H-pyran-5-thiol has a molecular weight of 116.19 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-5-thiol is sourced from PubChem (CID 87331003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).