3-methyl-N-sulfidobenzonitrilium

C8H7NS — CID 134891533

IUPAC3-methyl-N-sulfidobenzonitrilium
SMILESCc1cccc(C#[N+][S-])c1
InChIInChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)6-9-10/h2-5H,1H3
InChIKeySVHYAUQOARZSNX-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.14
Rot. Bonds

About 3-methyl-N-sulfidobenzonitrilium

3-methyl-N-sulfidobenzonitrilium (PubChem CID 134891533) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 3-methyl-N-sulfidobenzonitrilium.

Molecular Properties

Compound Name3-methyl-N-sulfidobenzonitrilium
PubChem CID134891533
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name3-methyl-N-sulfidobenzonitrilium
SMILESCc1cccc(C#[N+][S-])c1
InChIInChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)6-9-10/h2-5H,1H3
InChIKeySVHYAUQOARZSNX-UHFFFAOYSA-N
XLogP2.14
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
2-(3-methylphenyl)ethynamine
CID 139714953
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
uranium;1,3-xylene
CID 142096795
phosphane;tris(1,3-xylene)
CID 67351774
argon;1,3-xylene
CID 161468194
ethane;1,3-xylene
CID 54570178
carbon dioxide;1,3-xylene
CID 160806691
3-(3-methylphenyl)prop-2-yne-1-thiol
CID 169485951
2-methyl-4-(3-methylphenyl)but-3-yn-2-amine
CID 63997683
1-methyl-3-[3-[3-(3-methylphenyl)prop-2-ynoxy]prop-1-ynyl]benzene
CID 70506161
ethane;methane;1,3-xylene
CID 145463381

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-sulfidobenzonitrilium?
The IUPAC name of 3-methyl-N-sulfidobenzonitrilium (CID 134891533) is 3-methyl-N-sulfidobenzonitrilium.
What is the SMILES notation for 3-methyl-N-sulfidobenzonitrilium?
The canonical SMILES for 3-methyl-N-sulfidobenzonitrilium is Cc1cccc(C#[N+][S-])c1.
What is the InChIKey of 3-methyl-N-sulfidobenzonitrilium?
The InChIKey is SVHYAUQOARZSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-7-3-2-4-8(5-7)6-9-10/h2-5H,1H3.
What are the key properties of 3-methyl-N-sulfidobenzonitrilium?
3-methyl-N-sulfidobenzonitrilium has a molecular weight of 149.22 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-sulfidobenzonitrilium is sourced from PubChem (CID 134891533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).