benzene;isocyanic acid;methane;sulfane

C16H26N2O2S2 — CID 173078683

IUPACbenzene;isocyanic acid;methane;sulfane
SMILESC.C.N=C=O.N=C=O.S.S.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2CHNO.2CH4.2H2S/c2*1-2-4-6-5-3-1;2*2-1-3;;;;/h2*1-6H;2*2H;2*1H4;2*1H2
InChIKeyOYQPUKDRIYGUCE-UHFFFAOYSA-N
MW342.53 g/mol
LogP4.67
Rot. Bonds

About benzene;isocyanic acid;methane;sulfane

benzene;isocyanic acid;methane;sulfane (PubChem CID 173078683) has the molecular formula C16H26N2O2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is benzene;isocyanic acid;methane;sulfane.

Molecular Properties

Compound Namebenzene;isocyanic acid;methane;sulfane
PubChem CID173078683
Molecular FormulaC16H26N2O2S2
Molecular Weight342.53 g/mol
Exact Mass342.14
IUPAC Namebenzene;isocyanic acid;methane;sulfane
SMILESC.C.N=C=O.N=C=O.S.S.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2CHNO.2CH4.2H2S/c2*1-2-4-6-5-3-1;2*2-1-3;;;;/h2*1-6H;2*2H;2*1H4;2*1H2
InChIKeyOYQPUKDRIYGUCE-UHFFFAOYSA-N
XLogP4.67
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze benzene;isocyanic acid;methane;sulfane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzene;isocyanic acid;methane;sulfane?
The IUPAC name of benzene;isocyanic acid;methane;sulfane (CID 173078683) is benzene;isocyanic acid;methane;sulfane.
What is the SMILES notation for benzene;isocyanic acid;methane;sulfane?
The canonical SMILES for benzene;isocyanic acid;methane;sulfane is C.C.N=C=O.N=C=O.S.S.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;isocyanic acid;methane;sulfane?
The InChIKey is OYQPUKDRIYGUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.2CHNO.2CH4.2H2S/c2*1-2-4-6-5-3-1;2*2-1-3;;;;/h2*1-6H;2*2H;2*1H4;2*1H2.
What are the key properties of benzene;isocyanic acid;methane;sulfane?
benzene;isocyanic acid;methane;sulfane has a molecular weight of 342.53 g/mol, XLogP of 4.67, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;isocyanic acid;methane;sulfane is sourced from PubChem (CID 173078683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).