CID 134974535

C19H21NO2S — CID 134974535

IUPAC—
SMILESCOc1cc(C)cc2c1N=[S+]([O-])(c1ccccc1)[C@@H]1CC(C)[C@H]21
InChIInChI=1S/C19H21NO2S/c1-12-9-15-18-13(2)11-17(18)23(21,14-7-5-4-6-8-14)20-19(15)16(10-12)22-3/h4-10,13,17-18H,11H2,1-3H3/t13?,17-,18-,23?/m1/s1
InChIKeyXHLYPKBLIKIHRX-VCKVAIJWSA-N
MW327.45 g/mol
LogP4.67
Rot. Bonds2

About CID 134974535

CID 134974535 (PubChem CID 134974535) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol.

Molecular Properties

Compound NameCID 134974535
PubChem CID134974535
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name—
SMILESCOc1cc(C)cc2c1N=[S+]([O-])(c1ccccc1)[C@@H]1CC(C)[C@H]21
InChIInChI=1S/C19H21NO2S/c1-12-9-15-18-13(2)11-17(18)23(21,14-7-5-4-6-8-14)20-19(15)16(10-12)22-3/h4-10,13,17-18H,11H2,1-3H3/t13?,17-,18-,23?/m1/s1
InChIKeyXHLYPKBLIKIHRX-VCKVAIJWSA-N
XLogP4.67
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 134974535?
The IUPAC name of CID 134974535 (CID 134974535) is not available.
What is the SMILES notation for CID 134974535?
The canonical SMILES for CID 134974535 is COc1cc(C)cc2c1N=[S+]([O-])(c1ccccc1)[C@@H]1CC(C)[C@H]21.
What is the InChIKey of CID 134974535?
The InChIKey is XHLYPKBLIKIHRX-VCKVAIJWSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-12-9-15-18-13(2)11-17(18)23(21,14-7-5-4-6-8-14)20-19(15)16(10-12)22-3/h4-10,13,17-18H,11H2,1-3H3/t13?,17-,18-,23?/m1/s1.
What are the key properties of CID 134974535?
CID 134974535 has a molecular weight of 327.45 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134974535 is sourced from PubChem (CID 134974535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).