1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene

C17H22N2O2S2 — CID 23454973

IUPAC1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccc(N=C=O)c(SCCCCCCN=C=O)c1
InChIInChI=1S/C17H22N2O2S2/c1-14(2)23-15-7-8-16(19-13-21)17(11-15)22-10-6-4-3-5-9-18-12-20/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeySHQVKGQTHVNYMY-UHFFFAOYSA-N
MW350.51 g/mol
LogP5.14
Rot. Bonds11

About 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene

1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene (PubChem CID 23454973) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene
PubChem CID23454973
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccc(N=C=O)c(SCCCCCCN=C=O)c1
InChIInChI=1S/C17H22N2O2S2/c1-14(2)23-15-7-8-16(19-13-21)17(11-15)22-10-6-4-3-5-9-18-12-20/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeySHQVKGQTHVNYMY-UHFFFAOYSA-N
XLogP5.14
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene 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 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene?
The IUPAC name of 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene (CID 23454973) is 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene is CC(C)Sc1ccc(N=C=O)c(SCCCCCCN=C=O)c1.
What is the InChIKey of 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene?
The InChIKey is SHQVKGQTHVNYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-14(2)23-15-7-8-16(19-13-21)17(11-15)22-10-6-4-3-5-9-18-12-20/h7-8,11,14H,3-6,9-10H2,1-2H3.
What are the key properties of 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene?
1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene has a molecular weight of 350.51 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(6-isocyanatohexylsulfanyl)-4-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 23454973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).