bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane

C20H25Cl2O2PS2 — CID 139619188

IUPACbis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane
SMILESS=P(S)(OCCc1ccc(CCCl)cc1)OCCc1ccc(CCCl)cc1
InChIInChI=1S/C20H25Cl2O2PS2/c21-13-9-17-1-5-19(6-2-17)11-15-23-25(26,27)24-16-12-20-7-3-18(4-8-20)10-14-22/h1-8H,9-16H2,(H,26,27)
InChIKeyBSAYJYITURJIPM-UHFFFAOYSA-N
MW463.43 g/mol
LogP6.22
Rot. Bonds12

About bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane

bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 139619188) has the molecular formula C20H25Cl2O2PS2 and a molecular weight of 463.43 g/mol. Its IUPAC name is bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane
PubChem CID139619188
Molecular FormulaC20H25Cl2O2PS2
Molecular Weight463.43 g/mol
Exact Mass462.04
IUPAC Namebis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane
SMILESS=P(S)(OCCc1ccc(CCCl)cc1)OCCc1ccc(CCCl)cc1
InChIInChI=1S/C20H25Cl2O2PS2/c21-13-9-17-1-5-19(6-2-17)11-15-23-25(26,27)24-16-12-20-7-3-18(4-8-20)10-14-22/h1-8H,9-16H2,(H,26,27)
InChIKeyBSAYJYITURJIPM-UHFFFAOYSA-N
XLogP6.22
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane (CID 139619188) is bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane is S=P(S)(OCCc1ccc(CCCl)cc1)OCCc1ccc(CCCl)cc1.
What is the InChIKey of bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is BSAYJYITURJIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2O2PS2/c21-13-9-17-1-5-19(6-2-17)11-15-23-25(26,27)24-16-12-20-7-3-18(4-8-20)10-14-22/h1-8H,9-16H2,(H,26,27).
What are the key properties of bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane?
bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 463.43 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-(2-chloroethyl)phenyl]ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 139619188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).