[isocyanato(methylsulfanyl)methyl]sulfanylbenzene

C9H9NOS2 — CID 134988419

IUPAC[isocyanato(methylsulfanyl)methyl]sulfanylbenzene
SMILESCSC(N=C=O)Sc1ccccc1
InChIInChI=1S/C9H9NOS2/c1-12-9(10-7-11)13-8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyDQHXEMTWWXHXBG-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.76
Rot. Bonds4

About [isocyanato(methylsulfanyl)methyl]sulfanylbenzene

[isocyanato(methylsulfanyl)methyl]sulfanylbenzene (PubChem CID 134988419) has the molecular formula C9H9NOS2 and a molecular weight of 211.31 g/mol. Its IUPAC name is [isocyanato(methylsulfanyl)methyl]sulfanylbenzene.

Molecular Properties

Compound Name[isocyanato(methylsulfanyl)methyl]sulfanylbenzene
PubChem CID134988419
Molecular FormulaC9H9NOS2
Molecular Weight211.31 g/mol
Exact Mass211.01
IUPAC Name[isocyanato(methylsulfanyl)methyl]sulfanylbenzene
SMILESCSC(N=C=O)Sc1ccccc1
InChIInChI=1S/C9H9NOS2/c1-12-9(10-7-11)13-8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyDQHXEMTWWXHXBG-UHFFFAOYSA-N
XLogP2.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.76
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(methylsulfanyl)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(methylsulfanyl)methyl]sulfanylbenzene?
The IUPAC name of [isocyanato(methylsulfanyl)methyl]sulfanylbenzene (CID 134988419) is [isocyanato(methylsulfanyl)methyl]sulfanylbenzene.
What is the SMILES notation for [isocyanato(methylsulfanyl)methyl]sulfanylbenzene?
The canonical SMILES for [isocyanato(methylsulfanyl)methyl]sulfanylbenzene is CSC(N=C=O)Sc1ccccc1.
What is the InChIKey of [isocyanato(methylsulfanyl)methyl]sulfanylbenzene?
The InChIKey is DQHXEMTWWXHXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS2/c1-12-9(10-7-11)13-8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of [isocyanato(methylsulfanyl)methyl]sulfanylbenzene?
[isocyanato(methylsulfanyl)methyl]sulfanylbenzene has a molecular weight of 211.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [isocyanato(methylsulfanyl)methyl]sulfanylbenzene is sourced from PubChem (CID 134988419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).