2-octyl-2H-pyran-3-thiol

C13H22OS — CID 141104563

IUPAC2-octyl-2H-pyran-3-thiol
SMILESCCCCCCCCC1OC=CC=C1S
InChIInChI=1S/C13H22OS/c1-2-3-4-5-6-7-9-12-13(15)10-8-11-14-12/h8,10-12,15H,2-7,9H2,1H3
InChIKeyMNYBUBAAIBUESO-UHFFFAOYSA-N
MW226.39 g/mol
LogP4.46
Rot. Bonds7

About 2-octyl-2H-pyran-3-thiol

2-octyl-2H-pyran-3-thiol (PubChem CID 141104563) has the molecular formula C13H22OS and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-octyl-2H-pyran-3-thiol.

Molecular Properties

Compound Name2-octyl-2H-pyran-3-thiol
PubChem CID141104563
Molecular FormulaC13H22OS
Molecular Weight226.39 g/mol
Exact Mass226.14
IUPAC Name2-octyl-2H-pyran-3-thiol
SMILESCCCCCCCCC1OC=CC=C1S
InChIInChI=1S/C13H22OS/c1-2-3-4-5-6-7-9-12-13(15)10-8-11-14-12/h8,10-12,15H,2-7,9H2,1H3
InChIKeyMNYBUBAAIBUESO-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-octyl-2H-pyran-3-thiol?
The IUPAC name of 2-octyl-2H-pyran-3-thiol (CID 141104563) is 2-octyl-2H-pyran-3-thiol.
What is the SMILES notation for 2-octyl-2H-pyran-3-thiol?
The canonical SMILES for 2-octyl-2H-pyran-3-thiol is CCCCCCCCC1OC=CC=C1S.
What is the InChIKey of 2-octyl-2H-pyran-3-thiol?
The InChIKey is MNYBUBAAIBUESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22OS/c1-2-3-4-5-6-7-9-12-13(15)10-8-11-14-12/h8,10-12,15H,2-7,9H2,1H3.
What are the key properties of 2-octyl-2H-pyran-3-thiol?
2-octyl-2H-pyran-3-thiol has a molecular weight of 226.39 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2H-pyran-3-thiol is sourced from PubChem (CID 141104563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).