O-propyl propanethioate

C6H12OS — CID 15820857

IUPACO-propyl propanethioate
SMILESCCCOC(=S)CC
InChIInChI=1S/C6H12OS/c1-3-5-7-6(8)4-2/h3-5H2,1-2H3
InChIKeyLJPQPOPWEZOQGU-UHFFFAOYSA-N
MW132.23 g/mol
LogP2.15
Rot. Bonds3

About O-propyl propanethioate

O-propyl propanethioate (PubChem CID 15820857) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is O-propyl propanethioate.

Molecular Properties

Compound NameO-propyl propanethioate
PubChem CID15820857
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC NameO-propyl propanethioate
SMILESCCCOC(=S)CC
InChIInChI=1S/C6H12OS/c1-3-5-7-6(8)4-2/h3-5H2,1-2H3
InChIKeyLJPQPOPWEZOQGU-UHFFFAOYSA-N
XLogP2.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

potassium propoxymethanethioate
CID 163623906
O-propyl hexanethioate
CID 139806160
O-propyl 4-aminobutanethioate
CID 91418071
calcium bis(propoxymethanedithioate)
CID 88779396
1-(1,2,2-tripropoxyethenoxy)propane
CID 12561622
O-propyl N-methylcarbamothioate
CID 5365293
2-propoxybut-1-ene
CID 22498061
butane;methane;O-propyl methylsulfanylmethanethioate
CID 162154177
O-pentyl 2-iodoethanethioate
CID 151323830
O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
1-(1-bromoethenoxy)propane
CID 59930688

Frequently Asked Questions

What is the IUPAC name of O-propyl propanethioate?
The IUPAC name of O-propyl propanethioate (CID 15820857) is O-propyl propanethioate.
What is the SMILES notation for O-propyl propanethioate?
The canonical SMILES for O-propyl propanethioate is CCCOC(=S)CC.
What is the InChIKey of O-propyl propanethioate?
The InChIKey is LJPQPOPWEZOQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-3-5-7-6(8)4-2/h3-5H2,1-2H3.
What are the key properties of O-propyl propanethioate?
O-propyl propanethioate has a molecular weight of 132.23 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl propanethioate is sourced from PubChem (CID 15820857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).