(E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene

C8H16ClO3PS — CID 14788100

IUPAC(E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene
SMILESCCOP(=O)(C/C(=C\Cl)SC)OCC
InChIInChI=1S/C8H16ClO3PS/c1-4-11-13(10,12-5-2)7-8(6-9)14-3/h6H,4-5,7H2,1-3H3/b8-6+
InChIKeyHMSGTQOIVJSXQV-SOFGYWHQSA-N
MW258.71 g/mol
LogP3.70
Rot. Bonds7

About (E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene

(E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene (PubChem CID 14788100) has the molecular formula C8H16ClO3PS and a molecular weight of 258.71 g/mol. Its IUPAC name is (E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene.

Molecular Properties

Compound Name(E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene
PubChem CID14788100
Molecular FormulaC8H16ClO3PS
Molecular Weight258.71 g/mol
Exact Mass258.02
IUPAC Name(E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene
SMILESCCOP(=O)(C/C(=C\Cl)SC)OCC
InChIInChI=1S/C8H16ClO3PS/c1-4-11-13(10,12-5-2)7-8(6-9)14-3/h6H,4-5,7H2,1-3H3/b8-6+
InChIKeyHMSGTQOIVJSXQV-SOFGYWHQSA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-diethoxyphosphoryl-1-methylsulfanylethene
CID 71394158
ethyl 2-diethoxyphosphorylacetate
CID 10911236
(Z)-1,2-dichloro-1-diethoxyphosphorylethene
CID 12525125
2-diethoxyphosphoryl-N,N-diethylacetamide
CID 13124144
4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile
CID 131667764
1-[ethoxy(methoxymethyl)phosphoryl]oxyethane
CID 11658394
sodium diethoxyphosphorylmethanol
CID 22274944
(3S)-1-diethoxyphosphoryl-3-hydroxybutan-2-one
CID 11481490
1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
1-diethoxyphosphoryl-3-ethoxypropan-2-one
CID 23262182
1-chloro-2-[chloro(ethoxy)phosphoryl]oxyprop-1-ene
CID 23262846
(Z)-1-diethoxyphosphoryl-N-methoxypropan-2-imine
CID 129409647

Frequently Asked Questions

What is the IUPAC name of (E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene?
The IUPAC name of (E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene (CID 14788100) is (E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene.
What is the SMILES notation for (E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene?
The canonical SMILES for (E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene is CCOP(=O)(C/C(=C\Cl)SC)OCC.
What is the InChIKey of (E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene?
The InChIKey is HMSGTQOIVJSXQV-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H16ClO3PS/c1-4-11-13(10,12-5-2)7-8(6-9)14-3/h6H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of (E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene?
(E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene has a molecular weight of 258.71 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene is sourced from PubChem (CID 14788100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).