[heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc

C17H29O2PS2Zn — CID 67861989

IUPAC[heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc
SMILESCCCCCCCSP(=O)(OCC(C)C)Sc1ccccc1.[Zn]
InChIInChI=1S/C17H29O2PS2.Zn/c1-4-5-6-7-11-14-21-20(18,19-15-16(2)3)22-17-12-9-8-10-13-17;/h8-10,12-13,16H,4-7,11,14-15H2,1-3H3;
InChIKeyMNYZKGXNLSFSPS-UHFFFAOYSA-N
MW425.92 g/mol
LogP7.26
Rot. Bonds12

About [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc

[heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc (PubChem CID 67861989) has the molecular formula C17H29O2PS2Zn and a molecular weight of 425.92 g/mol. Its IUPAC name is [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc.

Molecular Properties

Compound Name[heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc
PubChem CID67861989
Molecular FormulaC17H29O2PS2Zn
Molecular Weight425.92 g/mol
Exact Mass424.06
IUPAC Name[heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc
SMILESCCCCCCCSP(=O)(OCC(C)C)Sc1ccccc1.[Zn]
InChIInChI=1S/C17H29O2PS2.Zn/c1-4-5-6-7-11-14-21-20(18,19-15-16(2)3)22-17-12-9-8-10-13-17;/h8-10,12-13,16H,4-7,11,14-15H2,1-3H3;
InChIKeyMNYZKGXNLSFSPS-UHFFFAOYSA-N
XLogP7.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;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

[2-methylpropoxy(tridecoxy)phosphoryl]benzene
CID 91723456
dibutoxyphosphorylsulfanylbenzene
CID 12968047
nickel;octylsulfanylbenzene
CID 157277722
[butoxy(prop-2-enoxy)phosphoryl]sulfanylbenzene
CID 57282900
zinc;diheptoxy-phenylsulfanyl-sulfanylidene-λ5-phosphane;sulfide
CID 87462018
1-[bis(2-methylpropoxy)phosphoryl]hexadecane
CID 172712783
2-methylpropyl 2-benzylicosanoate
CID 70480410
1-[butyl(2-methylpropoxy)phosphoryl]oxydodecane
CID 91716241
1-[butyl(2-methylpropoxy)phosphoryl]oxypentadecane
CID 91716510
2-[(2-benzyl-3-hexadecylsulfanylpropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13118110
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-[butyl(2-methylpropoxy)phosphoryl]oxy-2-methylbenzene
CID 6425174

Frequently Asked Questions

What is the IUPAC name of [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc?
The IUPAC name of [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc (CID 67861989) is [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc.
What is the SMILES notation for [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc?
The canonical SMILES for [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc is CCCCCCCSP(=O)(OCC(C)C)Sc1ccccc1.[Zn].
What is the InChIKey of [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc?
The InChIKey is MNYZKGXNLSFSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29O2PS2.Zn/c1-4-5-6-7-11-14-21-20(18,19-15-16(2)3)22-17-12-9-8-10-13-17;/h8-10,12-13,16H,4-7,11,14-15H2,1-3H3;.
What are the key properties of [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc?
[heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc has a molecular weight of 425.92 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [heptylsulfanyl(2-methylpropoxy)phosphoryl]sulfanylbenzene;zinc is sourced from PubChem (CID 67861989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).