1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane

C5H11Cl2OPS — CID 11864584

IUPAC1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane
SMILESC[P@](=O)(CCCl)SCCCl
InChIInChI=1S/C5H11Cl2OPS/c1-9(8,4-2-6)10-5-3-7/h2-5H2,1H3/t9-/m1/s1
InChIKeyJGSXRKFJAJRXPM-SECBINFHSA-N
MW221.09 g/mol
LogP3.11
Rot. Bonds5

About 1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane

1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane (PubChem CID 11864584) has the molecular formula C5H11Cl2OPS and a molecular weight of 221.09 g/mol. Its IUPAC name is 1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane.

Molecular Properties

Compound Name1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane
PubChem CID11864584
Molecular FormulaC5H11Cl2OPS
Molecular Weight221.09 g/mol
Exact Mass219.96
IUPAC Name1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane
SMILESC[P@](=O)(CCCl)SCCCl
InChIInChI=1S/C5H11Cl2OPS/c1-9(8,4-2-6)10-5-3-7/h2-5H2,1H3/t9-/m1/s1
InChIKeyJGSXRKFJAJRXPM-SECBINFHSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane?
The IUPAC name of 1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane (CID 11864584) is 1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane.
What is the SMILES notation for 1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane?
The canonical SMILES for 1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane is C[P@](=O)(CCCl)SCCCl.
What is the InChIKey of 1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane?
The InChIKey is JGSXRKFJAJRXPM-SECBINFHSA-N. The full InChI is InChI=1S/C5H11Cl2OPS/c1-9(8,4-2-6)10-5-3-7/h2-5H2,1H3/t9-/m1/s1.
What are the key properties of 1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane?
1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane has a molecular weight of 221.09 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-chloroethylsulfanyl(methyl)phosphoryl]ethane is sourced from PubChem (CID 11864584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).