ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate

C12H26NO3PS2 — CID 44890358

IUPACethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate
SMILESCCCC(N(C)C(=S)SCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H26NO3PS2/c1-6-10-11(13(5)12(18)19-9-4)17(14,15-7-2)16-8-3/h11H,6-10H2,1-5H3
InChIKeySWXFDWJWVUIVCQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.35
Rot. Bonds9

About ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate

ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate (PubChem CID 44890358) has the molecular formula C12H26NO3PS2 and a molecular weight of 327.45 g/mol. Its IUPAC name is ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate.

Molecular Properties

Compound Nameethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate
PubChem CID44890358
Molecular FormulaC12H26NO3PS2
Molecular Weight327.45 g/mol
Exact Mass327.11
IUPAC Nameethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate
SMILESCCCC(N(C)C(=S)SCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H26NO3PS2/c1-6-10-11(13(5)12(18)19-9-4)17(14,15-7-2)16-8-3/h11H,6-10H2,1-5H3
InChIKeySWXFDWJWVUIVCQ-UHFFFAOYSA-N
XLogP4.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
3-(2-chloroethyl)-1-(1-diethoxyphosphorylbutyl)-1-nitrosourea
CID 54365635
1-diethoxyphosphoryl-1-methoxy-N,N-dimethylmethanamine
CID 13111732
1-diethoxyphosphoryl-1-fluoropentane
CID 10775597
1-diethoxyphosphorylbutyl propanoate
CID 71393420
S-propyl 2-diethoxyphosphorylpropanethioate
CID 15111680
[2,2,2-trichloro-1-(diethoxyphosphorylamino)ethyl] N,N-dimethylcarbamodithioate
CID 10597319
2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile
CID 12845692
[diethoxyphosphoryl-(dimethylcarbamothioylsulfanyl)-ethylsulfanylmethyl] N,N-dimethylcarbamodithioate
CID 11465107
1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909
(1R)-1-diethoxyphosphoryl-3-methoxypropan-1-ol
CID 125471550

Frequently Asked Questions

What is the IUPAC name of ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate?
The IUPAC name of ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate (CID 44890358) is ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate.
What is the SMILES notation for ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate?
The canonical SMILES for ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate is CCCC(N(C)C(=S)SCC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate?
The InChIKey is SWXFDWJWVUIVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO3PS2/c1-6-10-11(13(5)12(18)19-9-4)17(14,15-7-2)16-8-3/h11H,6-10H2,1-5H3.
What are the key properties of ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate?
ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate has a molecular weight of 327.45 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1-diethoxyphosphorylbutyl)-N-methylcarbamodithioate is sourced from PubChem (CID 44890358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).