diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane

C13H21O2PS3 — CID 21489055

IUPACdiethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)SCSC(C)c1ccccc1
InChIInChI=1S/C13H21O2PS3/c1-4-14-16(17,15-5-2)19-11-18-12(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3
InChIKeySOSURYBUOZVVLL-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.47
Rot. Bonds9

About diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane

diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane (PubChem CID 21489055) has the molecular formula C13H21O2PS3 and a molecular weight of 336.48 g/mol. Its IUPAC name is diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namediethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane
PubChem CID21489055
Molecular FormulaC13H21O2PS3
Molecular Weight336.48 g/mol
Exact Mass336.04
IUPAC Namediethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)SCSC(C)c1ccccc1
InChIInChI=1S/C13H21O2PS3/c1-4-14-16(17,15-5-2)19-11-18-12(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3
InChIKeySOSURYBUOZVVLL-UHFFFAOYSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
CID 21118678
diethoxy-[ethoxy(phenyl)methyl]sulfanyl-sulfanylidene-λ5-phosphane
CID 171980085
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682
ethane;1-ethylsulfanylethylbenzene
CID 91185856
CID 87590812
CID 87590812
1-(2-methylpropylsulfanyl)ethylbenzene
CID 126656932
2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
CID 90119412
2-diethoxyphosphinothioylsulfanyl-1-phenylpropan-1-one
CID 14740095
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
diethoxy-[ethyl(phenyl)phosphinothioyl]sulfanyl-sulfanylidene-λ5-phosphane
CID 12663682
2-diethoxyphosphinothioylsulfanyl-1-phenylhexan-1-one
CID 134978369
(Z)-4-diethoxyphosphinothioylsulfanyl-3-methyl-2-(2-phenylethyl)but-2-en-1-ol
CID 102367519

Frequently Asked Questions

What is the IUPAC name of diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane?
The IUPAC name of diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane (CID 21489055) is diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane?
The canonical SMILES for diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)SCSC(C)c1ccccc1.
What is the InChIKey of diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane?
The InChIKey is SOSURYBUOZVVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O2PS3/c1-4-14-16(17,15-5-2)19-11-18-12(3)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane?
diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane has a molecular weight of 336.48 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 21489055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).