dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane

C18H40Cl2O4P2S4 — CID 165364450

IUPACdibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane
SMILESCCCCOP(=S)(OCCCC)SCCl.CCCCOP(=S)(OCCCC)SCCl
InChIInChI=1S/2C9H20ClO2PS2/c2*1-3-5-7-11-13(14,15-9-10)12-8-6-4-2/h2*3-9H2,1-2H3
InChIKeyPNHZPMTXYDZZAU-UHFFFAOYSA-N
MW581.64 g/mol
LogP9.55
Rot. Bonds20

About dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane

dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane (PubChem CID 165364450) has the molecular formula C18H40Cl2O4P2S4 and a molecular weight of 581.64 g/mol. Its IUPAC name is dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane
PubChem CID165364450
Molecular FormulaC18H40Cl2O4P2S4
Molecular Weight581.64 g/mol
Exact Mass580.07
IUPAC Namedibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane
SMILESCCCCOP(=S)(OCCCC)SCCl.CCCCOP(=S)(OCCCC)SCCl
InChIInChI=1S/2C9H20ClO2PS2/c2*1-3-5-7-11-13(14,15-9-10)12-8-6-4-2/h2*3-9H2,1-2H3
InChIKeyPNHZPMTXYDZZAU-UHFFFAOYSA-N
XLogP9.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dibutoxy-(dibutoxyphosphinothioylsulfanylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CID 6612212
didecoxy-decylsulfanyl-sulfanylidene-lambda5-phosphane
CID 12598537
3-dibutoxyphosphinothioylsulfanylpropanoic acid
CID 12736290
(dihexadecoxyphosphinothioyldisulfanyl)-dihexadecoxy-sulfanylidene-λ5-phosphane
CID 12599758
bis(dibutoxy-oxido-sulfanylidene-λ5-phosphane);lead(2+)
CID 88816119
butoxy-chloro-ethyl-sulfanylidene-λ5-phosphane
CID 23412944
4-dibutoxyphosphinothioylsulfanylbutyl hydrogen sulfate
CID 15851141
dibutoxy-sulfanyl-sulfanylidene-λ5-phosphane;iron
CID 161397250
CID 156594251
CID 156594251
CID 141192629
CID 141192629
1-[butylsulfanyl(methyl)phosphoryl]oxybutane
CID 3084236
octadecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217594

Frequently Asked Questions

What is the IUPAC name of dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane?
The IUPAC name of dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane (CID 165364450) is dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane?
The canonical SMILES for dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane is CCCCOP(=S)(OCCCC)SCCl.CCCCOP(=S)(OCCCC)SCCl.
What is the InChIKey of dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane?
The InChIKey is PNHZPMTXYDZZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20ClO2PS2/c2*1-3-5-7-11-13(14,15-9-10)12-8-6-4-2/h2*3-9H2,1-2H3.
What are the key properties of dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane?
dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane has a molecular weight of 581.64 g/mol, XLogP of 9.55, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutoxy-(chloromethylsulfanyl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 165364450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).