Cytrolane
Basic information
- CAS
950-10-7- Standard SMILES
CCOP(=O)(N=C1SCC(C)S1)OCC- InChIKey
LTQSAUHRSCMPLD-UHFFFAOYSA-N- Molecular formula
- C8H16NO3PS2
- Average molar mass
- 269.3 g/mol
- Monoisotopic mass
- 269.03092272
Names & identifiers
- Preferred name
- Cytrolane
- IUPAC
- N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imine
Names & synonyms
CytrolaneAmerican cyanamid CL-47470N-diethoxyphosphoryl-4-methyl-1,3-dithiolan-2-imineCL-47,470Mephospholan [French]Mephosfolan [BSI:ISO]Mephospholan [ISO-French]HSDB 6411EINECS 213-447-3UNII-OE5S7E3U0HMEPHOSFOLAN [MI]MEPHOSFOLAN [ISO]
Show more names
SCHEMBL117722SCHEMBL3734751LTQSAUHRSCMPLD-UHFFFAOYSA-NMephosfolan 100 microg/mL in AcetonitrileMephosfolan 1000 microg/mL in AcetonitrileNS00005750Q27155769Diethyl N-(4-methyl-1,3-dithiolan-2-ylidene)phosphoramidate
Database identifiers
- CAS
950-10-7- PubChem CID
- 13707
- DTXSID
DTXSID0058221- ChEMBL
CHEMBL2272786- UNII
- OE5S7E3U0H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 98.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 275
Experimental & physicochemical properties
LogP1.04
Collision Cross Section
153.72 Ų [M+H]+
156.29 Ų [M]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
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Related reactions
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Compound notes
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