CID 90936244

C6H8NS- — CID 90936244

IUPAC—
SMILESC[S-]1=CC=CC=NC=1
InChIInChI=1S/C6H8NS/c1-8-5-3-2-4-7-6-8/h2-6H,1H3/q-1
InChIKeyZDTMNILXMPJRTO-UHFFFAOYSA-N
MW126.20 g/mol
LogP0.44
Rot. Bonds

About CID 90936244

CID 90936244 (PubChem CID 90936244) has the molecular formula C6H8NS- and a molecular weight of 126.20 g/mol.

Molecular Properties

Compound NameCID 90936244
PubChem CID90936244
Molecular FormulaC6H8NS-
Molecular Weight126.20 g/mol
Exact Mass126.04
IUPAC Name—
SMILESC[S-]1=CC=CC=NC=1
InChIInChI=1S/C6H8NS/c1-8-5-3-2-4-7-6-8/h2-6H,1H3/q-1
InChIKeyZDTMNILXMPJRTO-UHFFFAOYSA-N
XLogP0.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90936244?
The IUPAC name of CID 90936244 (CID 90936244) is not available.
What is the SMILES notation for CID 90936244?
The canonical SMILES for CID 90936244 is C[S-]1=CC=CC=NC=1.
What is the InChIKey of CID 90936244?
The InChIKey is ZDTMNILXMPJRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NS/c1-8-5-3-2-4-7-6-8/h2-6H,1H3/q-1.
What are the key properties of CID 90936244?
CID 90936244 has a molecular weight of 126.20 g/mol, XLogP of 0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90936244 is sourced from PubChem (CID 90936244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).