CID 140647178

C12H20NOS+ — CID 140647178

IUPAC—
SMILESCCCC[S+](=O)(c1ccccc1)N(C)C
InChIInChI=1S/C12H20NOS/c1-4-5-11-15(14,13(2)3)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3/q+1
InChIKeyDGTGGEDYVCYZDV-UHFFFAOYSA-N
MW226.37 g/mol
LogP2.82
Rot. Bonds5

About CID 140647178

CID 140647178 (PubChem CID 140647178) has the molecular formula C12H20NOS+ and a molecular weight of 226.37 g/mol.

Molecular Properties

Compound NameCID 140647178
PubChem CID140647178
Molecular FormulaC12H20NOS+
Molecular Weight226.37 g/mol
Exact Mass226.13
IUPAC Name—
SMILESCCCC[S+](=O)(c1ccccc1)N(C)C
InChIInChI=1S/C12H20NOS/c1-4-5-11-15(14,13(2)3)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3/q+1
InChIKeyDGTGGEDYVCYZDV-UHFFFAOYSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140647178?
The IUPAC name of CID 140647178 (CID 140647178) is not available.
What is the SMILES notation for CID 140647178?
The canonical SMILES for CID 140647178 is CCCC[S+](=O)(c1ccccc1)N(C)C.
What is the InChIKey of CID 140647178?
The InChIKey is DGTGGEDYVCYZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NOS/c1-4-5-11-15(14,13(2)3)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3/q+1.
What are the key properties of CID 140647178?
CID 140647178 has a molecular weight of 226.37 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140647178 is sourced from PubChem (CID 140647178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).