2-sulfanylidene-1,2-benzodiazepin-2-ium

C9H7N2S+ — CID 19771753

IUPAC2-sulfanylidene-1,2-benzodiazepin-2-ium
SMILESS=[n+]1cccc2ccccc2n1
InChIInChI=1S/C9H7N2S/c12-11-7-3-5-8-4-1-2-6-9(8)10-11/h1-7H/q+1
InChIKeyKXGMODWGAZINFW-UHFFFAOYSA-N
MW175.24 g/mol
LogP1.76
Rot. Bonds

About 2-sulfanylidene-1,2-benzodiazepin-2-ium

2-sulfanylidene-1,2-benzodiazepin-2-ium (PubChem CID 19771753) has the molecular formula C9H7N2S+ and a molecular weight of 175.24 g/mol. Its IUPAC name is 2-sulfanylidene-1,2-benzodiazepin-2-ium.

Molecular Properties

Compound Name2-sulfanylidene-1,2-benzodiazepin-2-ium
PubChem CID19771753
Molecular FormulaC9H7N2S+
Molecular Weight175.24 g/mol
Exact Mass175.03
IUPAC Name2-sulfanylidene-1,2-benzodiazepin-2-ium
SMILESS=[n+]1cccc2ccccc2n1
InChIInChI=1S/C9H7N2S/c12-11-7-3-5-8-4-1-2-6-9(8)10-11/h1-7H/q+1
InChIKeyKXGMODWGAZINFW-UHFFFAOYSA-N
XLogP1.76
TPSA18.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-1,2-benzodiazepin-2-ium?
The IUPAC name of 2-sulfanylidene-1,2-benzodiazepin-2-ium (CID 19771753) is 2-sulfanylidene-1,2-benzodiazepin-2-ium.
What is the SMILES notation for 2-sulfanylidene-1,2-benzodiazepin-2-ium?
The canonical SMILES for 2-sulfanylidene-1,2-benzodiazepin-2-ium is S=[n+]1cccc2ccccc2n1.
What is the InChIKey of 2-sulfanylidene-1,2-benzodiazepin-2-ium?
The InChIKey is KXGMODWGAZINFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N2S/c12-11-7-3-5-8-4-1-2-6-9(8)10-11/h1-7H/q+1.
What are the key properties of 2-sulfanylidene-1,2-benzodiazepin-2-ium?
2-sulfanylidene-1,2-benzodiazepin-2-ium has a molecular weight of 175.24 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-1,2-benzodiazepin-2-ium is sourced from PubChem (CID 19771753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).