[isocyanato(phenylsulfanyl)methyl]sulfanylbenzene

C14H11NOS2 — CID 13416378

IUPAC[isocyanato(phenylsulfanyl)methyl]sulfanylbenzene
SMILESO=C=NC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C14H11NOS2/c16-11-15-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H
InChIKeySTMJAAKWIGAKSH-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.19
Rot. Bonds5

About [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene

[isocyanato(phenylsulfanyl)methyl]sulfanylbenzene (PubChem CID 13416378) has the molecular formula C14H11NOS2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene.

Molecular Properties

Compound Name[isocyanato(phenylsulfanyl)methyl]sulfanylbenzene
PubChem CID13416378
Molecular FormulaC14H11NOS2
Molecular Weight273.38 g/mol
Exact Mass273.03
IUPAC Name[isocyanato(phenylsulfanyl)methyl]sulfanylbenzene
SMILESO=C=NC(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C14H11NOS2/c16-11-15-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H
InChIKeySTMJAAKWIGAKSH-UHFFFAOYSA-N
XLogP4.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene 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 [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene?
The IUPAC name of [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene (CID 13416378) is [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene.
What is the SMILES notation for [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene?
The canonical SMILES for [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene is O=C=NC(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene?
The InChIKey is STMJAAKWIGAKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS2/c16-11-15-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13/h1-10,14H.
What are the key properties of [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene?
[isocyanato(phenylsulfanyl)methyl]sulfanylbenzene has a molecular weight of 273.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [isocyanato(phenylsulfanyl)methyl]sulfanylbenzene is sourced from PubChem (CID 13416378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).