diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate

C9H21NO4PS3- — CID 18924387

IUPACdiethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate
SMILESCCOP(=S)(OCC)SCCSCC.NC(=O)[O-]
InChIInChI=1S/C8H19O2PS3.CH3NO2/c1-4-9-11(12,10-5-2)14-8-7-13-6-3;2-1(3)4/h4-8H2,1-3H3;2H2,(H,3,4)/p-1
InChIKeyDPBOPEDLQOMOKT-UHFFFAOYSA-M
MW334.45 g/mol
LogP2.06
Rot. Bonds9

About diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate

diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate (PubChem CID 18924387) has the molecular formula C9H21NO4PS3- and a molecular weight of 334.45 g/mol. Its IUPAC name is diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate.

Molecular Properties

Compound Namediethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate
PubChem CID18924387
Molecular FormulaC9H21NO4PS3-
Molecular Weight334.45 g/mol
Exact Mass334.04
IUPAC Namediethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate
SMILESCCOP(=S)(OCC)SCCSCC.NC(=O)[O-]
InChIInChI=1S/C8H19O2PS3.CH3NO2/c1-4-9-11(12,10-5-2)14-8-7-13-6-3;2-1(3)4/h4-8H2,1-3H3;2H2,(H,3,4)/p-1
InChIKeyDPBOPEDLQOMOKT-UHFFFAOYSA-M
XLogP2.06
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate?
The IUPAC name of diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate (CID 18924387) is diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate.
What is the SMILES notation for diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate?
The canonical SMILES for diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate is CCOP(=S)(OCC)SCCSCC.NC(=O)[O-].
What is the InChIKey of diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate?
The InChIKey is DPBOPEDLQOMOKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H19O2PS3.CH3NO2/c1-4-9-11(12,10-5-2)14-8-7-13-6-3;2-1(3)4/h4-8H2,1-3H3;2H2,(H,3,4)/p-1.
What are the key properties of diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate?
diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate has a molecular weight of 334.45 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate is sourced from PubChem (CID 18924387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).