CID 162412952

C15H10ClNS+ — CID 162412952

IUPAC—
SMILESClC12C=CC=C[C]1C=[N+]=C1c3ccccc3SC12
InChIInChI=1S/C15H10ClNS/c16-15-8-4-3-5-10(15)9-17-13-11-6-1-2-7-12(11)18-14(13)15/h1-9,14H/q+1
InChIKeyXBHAKQRNYJFYKK-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.78
Rot. Bonds

About CID 162412952

CID 162412952 (PubChem CID 162412952) has the molecular formula C15H10ClNS+ and a molecular weight of 271.77 g/mol.

Molecular Properties

Compound NameCID 162412952
PubChem CID162412952
Molecular FormulaC15H10ClNS+
Molecular Weight271.77 g/mol
Exact Mass271.02
IUPAC Name—
SMILESClC12C=CC=C[C]1C=[N+]=C1c3ccccc3SC12
InChIInChI=1S/C15H10ClNS/c16-15-8-4-3-5-10(15)9-17-13-11-6-1-2-7-12(11)18-14(13)15/h1-9,14H/q+1
InChIKeyXBHAKQRNYJFYKK-UHFFFAOYSA-N
XLogP2.78
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162412952?
The IUPAC name of CID 162412952 (CID 162412952) is not available.
What is the SMILES notation for CID 162412952?
The canonical SMILES for CID 162412952 is ClC12C=CC=C[C]1C=[N+]=C1c3ccccc3SC12.
What is the InChIKey of CID 162412952?
The InChIKey is XBHAKQRNYJFYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNS/c16-15-8-4-3-5-10(15)9-17-13-11-6-1-2-7-12(11)18-14(13)15/h1-9,14H/q+1.
What are the key properties of CID 162412952?
CID 162412952 has a molecular weight of 271.77 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162412952 is sourced from PubChem (CID 162412952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).