bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane

C12H15Cl4O2PS — CID 141440173

IUPACbis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane
SMILESS=P(OC(CCl)CCl)(OC(CCl)CCl)c1ccccc1
InChIInChI=1S/C12H15Cl4O2PS/c13-6-10(7-14)17-19(20,18-11(8-15)9-16)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyMGLMMRCFHGNOBZ-UHFFFAOYSA-N
MW396.10 g/mol
LogP4.35
Rot. Bonds9

About bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane

bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane (PubChem CID 141440173) has the molecular formula C12H15Cl4O2PS and a molecular weight of 396.10 g/mol. Its IUPAC name is bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane
PubChem CID141440173
Molecular FormulaC12H15Cl4O2PS
Molecular Weight396.10 g/mol
Exact Mass393.93
IUPAC Namebis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane
SMILESS=P(OC(CCl)CCl)(OC(CCl)CCl)c1ccccc1
InChIInChI=1S/C12H15Cl4O2PS/c13-6-10(7-14)17-19(20,18-11(8-15)9-16)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
InChIKeyMGLMMRCFHGNOBZ-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.10
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane (CID 141440173) is bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane is S=P(OC(CCl)CCl)(OC(CCl)CCl)c1ccccc1.
What is the InChIKey of bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane?
The InChIKey is MGLMMRCFHGNOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl4O2PS/c13-6-10(7-14)17-19(20,18-11(8-15)9-16)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2.
What are the key properties of bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane?
bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane has a molecular weight of 396.10 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dichloropropan-2-yloxy)-phenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 141440173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).