1-isocyano-2-methylsulfanylbenzene

C8H7NS — CID 11768731

IUPAC1-isocyano-2-methylsulfanylbenzene
SMILES[C-]#[N+]c1ccccc1SC
InChIInChI=1S/C8H7NS/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,2H3
InChIKeyDHDKCFAYSKKVMN-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.96
Rot. Bonds1

About 1-isocyano-2-methylsulfanylbenzene

1-isocyano-2-methylsulfanylbenzene (PubChem CID 11768731) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 1-isocyano-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-isocyano-2-methylsulfanylbenzene
PubChem CID11768731
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name1-isocyano-2-methylsulfanylbenzene
SMILES[C-]#[N+]c1ccccc1SC
InChIInChI=1S/C8H7NS/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,2H3
InChIKeyDHDKCFAYSKKVMN-UHFFFAOYSA-N
XLogP2.96
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.96
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 1-isocyano-2-methylsulfanylbenzene?
The IUPAC name of 1-isocyano-2-methylsulfanylbenzene (CID 11768731) is 1-isocyano-2-methylsulfanylbenzene.
What is the SMILES notation for 1-isocyano-2-methylsulfanylbenzene?
The canonical SMILES for 1-isocyano-2-methylsulfanylbenzene is [C-]#[N+]c1ccccc1SC.
What is the InChIKey of 1-isocyano-2-methylsulfanylbenzene?
The InChIKey is DHDKCFAYSKKVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,2H3.
What are the key properties of 1-isocyano-2-methylsulfanylbenzene?
1-isocyano-2-methylsulfanylbenzene has a molecular weight of 149.22 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-methylsulfanylbenzene is sourced from PubChem (CID 11768731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).