CID 140647181

C16H19NOS — CID 140647181

IUPAC—
SMILESCc1ccc([S+](=O)([CH-]c2ccccc2)N(C)C)cc1
InChIInChI=1S/C16H19NOS/c1-14-9-11-16(12-10-14)19(18,17(2)3)13-15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyTVYLLHVDDAZKMU-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.54
Rot. Bonds4

About CID 140647181

CID 140647181 (PubChem CID 140647181) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol.

Molecular Properties

Compound NameCID 140647181
PubChem CID140647181
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name—
SMILESCc1ccc([S+](=O)([CH-]c2ccccc2)N(C)C)cc1
InChIInChI=1S/C16H19NOS/c1-14-9-11-16(12-10-14)19(18,17(2)3)13-15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyTVYLLHVDDAZKMU-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140647181?
The IUPAC name of CID 140647181 (CID 140647181) is not available.
What is the SMILES notation for CID 140647181?
The canonical SMILES for CID 140647181 is Cc1ccc([S+](=O)([CH-]c2ccccc2)N(C)C)cc1.
What is the InChIKey of CID 140647181?
The InChIKey is TVYLLHVDDAZKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-14-9-11-16(12-10-14)19(18,17(2)3)13-15-7-5-4-6-8-15/h4-13H,1-3H3.
What are the key properties of CID 140647181?
CID 140647181 has a molecular weight of 273.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140647181 is sourced from PubChem (CID 140647181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).