benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

C14H29O6P2S2Zn-3 — CID 174456842

IUPACbenzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESOP(O)(O)=S.OP(O)(O)=S.[CH2-]CCC.[CH2-]CCC.[Zn].[c-]1ccccc1
InChIInChI=1S/C6H5.2C4H9.2H3O3PS.Zn/c1-2-4-6-5-3-1;2*1-3-4-2;2*1-4(2,3)5;/h1-5H;2*1,3-4H2,2H3;2*(H3,1,2,3,5);/q3*-1;;;
InChIKeyHKWZQVBBXAOBKT-UHFFFAOYSA-N
MW484.85 g/mol
LogP3.10
Rot. Bonds2

About benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (PubChem CID 174456842) has the molecular formula C14H29O6P2S2Zn-3 and a molecular weight of 484.85 g/mol. Its IUPAC name is benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.

Molecular Properties

Compound Namebenzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
PubChem CID174456842
Molecular FormulaC14H29O6P2S2Zn-3
Molecular Weight484.85 g/mol
Exact Mass483.02
IUPAC Namebenzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESOP(O)(O)=S.OP(O)(O)=S.[CH2-]CCC.[CH2-]CCC.[Zn].[c-]1ccccc1
InChIInChI=1S/C6H5.2C4H9.2H3O3PS.Zn/c1-2-4-6-5-3-1;2*1-3-4-2;2*1-4(2,3)5;/h1-5H;2*1,3-4H2,2H3;2*(H3,1,2,3,5);/q3*-1;;;
InChIKeyHKWZQVBBXAOBKT-UHFFFAOYSA-N
XLogP3.10
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.85
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);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

copper;benzene;butane
CID 177419309
benzene;butane;dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)
CID 159372162
benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)
CID 159280336
butane;oxomolybdenum;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 175260693
octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 174708790
benzene;bis(hexane);molybdenum(4+);carbamodithioate
CID 159419886
benzene;ethane;zinc
CID 173385066
benzene;molybdenum(4+);bis(nonane);carbamodithioate
CID 158073469
benzene;chlorotitanium(3+);octadecane
CID 139936687
magnesium;benzene;ethanol
CID 173021223
zinc;bis(dodecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174490213
bis(dodecane);molybdenum(2+);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 175245259

Frequently Asked Questions

What is the IUPAC name of benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The IUPAC name of benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (CID 174456842) is benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.
What is the SMILES notation for benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The canonical SMILES for benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is OP(O)(O)=S.OP(O)(O)=S.[CH2-]CCC.[CH2-]CCC.[Zn].[c-]1ccccc1.
What is the InChIKey of benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The InChIKey is HKWZQVBBXAOBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5.2C4H9.2H3O3PS.Zn/c1-2-4-6-5-3-1;2*1-3-4-2;2*1-4(2,3)5;/h1-5H;2*1,3-4H2,2H3;2*(H3,1,2,3,5);/q3*-1;;;.
What are the key properties of benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc has a molecular weight of 484.85 g/mol, XLogP of 3.10, 2 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;butane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is sourced from PubChem (CID 174456842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).