isocyanomethylsulfanylbenzene

C8H7NS — CID 10964675

IUPACisocyanomethylsulfanylbenzene
SMILES[C-]#[N+]CSc1ccccc1
InChIInChI=1S/C8H7NS/c1-9-7-10-8-5-3-2-4-6-8/h2-6H,7H2
InChIKeyPQLWVAZROIHXBB-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.66
Rot. Bonds2

About isocyanomethylsulfanylbenzene

isocyanomethylsulfanylbenzene (PubChem CID 10964675) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is isocyanomethylsulfanylbenzene.

Molecular Properties

Compound Nameisocyanomethylsulfanylbenzene
PubChem CID10964675
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Nameisocyanomethylsulfanylbenzene
SMILES[C-]#[N+]CSc1ccccc1
InChIInChI=1S/C8H7NS/c1-9-7-10-8-5-3-2-4-6-8/h2-6H,7H2
InChIKeyPQLWVAZROIHXBB-UHFFFAOYSA-N
XLogP2.66
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of isocyanomethylsulfanylbenzene?
The IUPAC name of isocyanomethylsulfanylbenzene (CID 10964675) is isocyanomethylsulfanylbenzene.
What is the SMILES notation for isocyanomethylsulfanylbenzene?
The canonical SMILES for isocyanomethylsulfanylbenzene is [C-]#[N+]CSc1ccccc1.
What is the InChIKey of isocyanomethylsulfanylbenzene?
The InChIKey is PQLWVAZROIHXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-9-7-10-8-5-3-2-4-6-8/h2-6H,7H2.
What are the key properties of isocyanomethylsulfanylbenzene?
isocyanomethylsulfanylbenzene has a molecular weight of 149.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanomethylsulfanylbenzene is sourced from PubChem (CID 10964675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).