propyl dithionane-3-carboxylate

C11H20O2S2 — CID 139826278

IUPACpropyl dithionane-3-carboxylate
SMILESCCCOC(=O)C1CCCCCCSS1
InChIInChI=1S/C11H20O2S2/c1-2-8-13-11(12)10-7-5-3-4-6-9-14-15-10/h10H,2-9H2,1H3
InChIKeyMQEISVALJZEHNE-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.65
Rot. Bonds3

About propyl dithionane-3-carboxylate

propyl dithionane-3-carboxylate (PubChem CID 139826278) has the molecular formula C11H20O2S2 and a molecular weight of 248.41 g/mol. Its IUPAC name is propyl dithionane-3-carboxylate.

Molecular Properties

Compound Namepropyl dithionane-3-carboxylate
PubChem CID139826278
Molecular FormulaC11H20O2S2
Molecular Weight248.41 g/mol
Exact Mass248.09
IUPAC Namepropyl dithionane-3-carboxylate
SMILESCCCOC(=O)C1CCCCCCSS1
InChIInChI=1S/C11H20O2S2/c1-2-8-13-11(12)10-7-5-3-4-6-9-14-15-10/h10H,2-9H2,1H3
InChIKeyMQEISVALJZEHNE-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(dithiepane-3-carbonylamino)acetate
CID 139826251
propyl thiane-4-carboxylate
CID 135122723
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 157438884
propyl piperidine-2-carboxylate
CID 43248024
propyl 2,2-dimethylcyclopentane-1-carboxylate
CID 104918779
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
propyl (2R)-1-hydroxyazetidine-2-carboxylate
CID 89096754

Frequently Asked Questions

What is the IUPAC name of propyl dithionane-3-carboxylate?
The IUPAC name of propyl dithionane-3-carboxylate (CID 139826278) is propyl dithionane-3-carboxylate.
What is the SMILES notation for propyl dithionane-3-carboxylate?
The canonical SMILES for propyl dithionane-3-carboxylate is CCCOC(=O)C1CCCCCCSS1.
What is the InChIKey of propyl dithionane-3-carboxylate?
The InChIKey is MQEISVALJZEHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S2/c1-2-8-13-11(12)10-7-5-3-4-6-9-14-15-10/h10H,2-9H2,1H3.
What are the key properties of propyl dithionane-3-carboxylate?
propyl dithionane-3-carboxylate has a molecular weight of 248.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl dithionane-3-carboxylate is sourced from PubChem (CID 139826278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).