tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc

C17H38O2PS3Zn- — CID 174617217

IUPACtert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc
SMILESCCOP(=S)(OCC)SCSC(C)(C)C.[CH2-]CCCCCCC.[Zn]
InChIInChI=1S/C9H21O2PS3.C8H17.Zn/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5;1-3-5-7-8-6-4-2;/h6-8H2,1-5H3;1,3-8H2,2H3;/q;-1;
InChIKeyMIJSQORBGDLAJY-UHFFFAOYSA-N
MW467.05 g/mol
LogP7.68
Rot. Bonds12

About tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc

tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc (PubChem CID 174617217) has the molecular formula C17H38O2PS3Zn- and a molecular weight of 467.05 g/mol. Its IUPAC name is tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc.

Molecular Properties

Compound Nametert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc
PubChem CID174617217
Molecular FormulaC17H38O2PS3Zn-
Molecular Weight467.05 g/mol
Exact Mass465.11
IUPAC Nametert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc
SMILESCCOP(=S)(OCC)SCSC(C)(C)C.[CH2-]CCCCCCC.[Zn]
InChIInChI=1S/C9H21O2PS3.C8H17.Zn/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5;1-3-5-7-8-6-4-2;/h6-8H2,1-5H3;1,3-8H2,2H3;/q;-1;
InChIKeyMIJSQORBGDLAJY-UHFFFAOYSA-N
XLogP7.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.05
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc 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

tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
CID 23447087
octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 174708790
tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane
CID 87194701
bis(octane);zinc
CID 175041964
dibutoxy-(dibutoxyphosphinothioylsulfanylmethylsulfanyl)-sulfanylidene-lambda5-phosphane
CID 6612212
heptadecane
CID 156905849
zinc;bis(dodecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174490213
bis(dodecane);molybdenum(2+);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 175245259
dodecane;sulfanylidenenickel
CID 167433240
diethoxy-(1-phenylethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 21489055
tris(heptane);vanadium
CID 59340167
lithium heptadecane
CID 12950399

Frequently Asked Questions

What is the IUPAC name of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc?
The IUPAC name of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc (CID 174617217) is tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc.
What is the SMILES notation for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc?
The canonical SMILES for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc is CCOP(=S)(OCC)SCSC(C)(C)C.[CH2-]CCCCCCC.[Zn].
What is the InChIKey of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc?
The InChIKey is MIJSQORBGDLAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21O2PS3.C8H17.Zn/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5;1-3-5-7-8-6-4-2;/h6-8H2,1-5H3;1,3-8H2,2H3;/q;-1;.
What are the key properties of tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc?
tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc has a molecular weight of 467.05 g/mol, XLogP of 7.68, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;octane;zinc is sourced from PubChem (CID 174617217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).