2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane

C8H18ClO3PS — CID 134893812

IUPAC2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane
SMILESCCOP(=O)(OCC)C(CCl)SCC
InChIInChI=1S/C8H18ClO3PS/c1-4-11-13(10,12-5-2)8(7-9)14-6-3/h8H,4-7H2,1-3H3
InChIKeyPGJVVTALTBESLQ-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.57
Rot. Bonds8

About 2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane

2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane (PubChem CID 134893812) has the molecular formula C8H18ClO3PS and a molecular weight of 260.72 g/mol. Its IUPAC name is 2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane.

Molecular Properties

Compound Name2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane
PubChem CID134893812
Molecular FormulaC8H18ClO3PS
Molecular Weight260.72 g/mol
Exact Mass260.04
IUPAC Name2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane
SMILESCCOP(=O)(OCC)C(CCl)SCC
InChIInChI=1S/C8H18ClO3PS/c1-4-11-13(10,12-5-2)8(7-9)14-6-3/h8H,4-7H2,1-3H3
InChIKeyPGJVVTALTBESLQ-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
CID 12536435
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305
2-butoxy-2-diethoxyphosphorylacetate
CID 22557681
1-diethoxyphosphorylethanamine
CID 5149858
2-diethoxyphosphorylbutane
CID 2733649
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
(1R)-1-diethoxyphosphoryl-3-methoxypropan-1-ol
CID 125471550
[diethoxyphosphoryl(trimethylsilyl)methyl]-trimethylsilane
CID 13199614
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
1-diethoxyphosphoryl-1-fluoropentane
CID 10775597
2-[[[[di(propan-2-yloxy)phosphoryl-ethylsulfanylmethyl]disulfanyl]-ethylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane
CID 10325067
1-chloro-2-[2-chloroethoxy(diethoxymethyl)phosphoryl]oxyethane
CID 131851562

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane?
The IUPAC name of 2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane (CID 134893812) is 2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane.
What is the SMILES notation for 2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane?
The canonical SMILES for 2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane is CCOP(=O)(OCC)C(CCl)SCC.
What is the InChIKey of 2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane?
The InChIKey is PGJVVTALTBESLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClO3PS/c1-4-11-13(10,12-5-2)8(7-9)14-6-3/h8H,4-7H2,1-3H3.
What are the key properties of 2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane?
2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane has a molecular weight of 260.72 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-diethoxyphosphoryl-1-ethylsulfanylethane is sourced from PubChem (CID 134893812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).