CID 134974534

C19H22INO2S — CID 134974534

IUPAC—
SMILESCOc1cc(C)cc2c1N=[S+]([O-])(c1ccccc1)C[C@@H]2C(C)CI
InChIInChI=1S/C19H22INO2S/c1-13-9-16-17(14(2)11-20)12-24(22,15-7-5-4-6-8-15)21-19(16)18(10-13)23-3/h4-10,14,17H,11-12H2,1-3H3/t14?,17-,24?/m1/s1
InChIKeySDLBBAJBNXSQCQ-DMPXTEQTSA-N
MW455.36 g/mol
LogP5.33
Rot. Bonds4

About CID 134974534

CID 134974534 (PubChem CID 134974534) has the molecular formula C19H22INO2S and a molecular weight of 455.36 g/mol.

Molecular Properties

Compound NameCID 134974534
PubChem CID134974534
Molecular FormulaC19H22INO2S
Molecular Weight455.36 g/mol
Exact Mass455.04
IUPAC Name—
SMILESCOc1cc(C)cc2c1N=[S+]([O-])(c1ccccc1)C[C@@H]2C(C)CI
InChIInChI=1S/C19H22INO2S/c1-13-9-16-17(14(2)11-20)12-24(22,15-7-5-4-6-8-15)21-19(16)18(10-13)23-3/h4-10,14,17H,11-12H2,1-3H3/t14?,17-,24?/m1/s1
InChIKeySDLBBAJBNXSQCQ-DMPXTEQTSA-N
XLogP5.33
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134974534?
The IUPAC name of CID 134974534 (CID 134974534) is not available.
What is the SMILES notation for CID 134974534?
The canonical SMILES for CID 134974534 is COc1cc(C)cc2c1N=[S+]([O-])(c1ccccc1)C[C@@H]2C(C)CI.
What is the InChIKey of CID 134974534?
The InChIKey is SDLBBAJBNXSQCQ-DMPXTEQTSA-N. The full InChI is InChI=1S/C19H22INO2S/c1-13-9-16-17(14(2)11-20)12-24(22,15-7-5-4-6-8-15)21-19(16)18(10-13)23-3/h4-10,14,17H,11-12H2,1-3H3/t14?,17-,24?/m1/s1.
What are the key properties of CID 134974534?
CID 134974534 has a molecular weight of 455.36 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134974534 is sourced from PubChem (CID 134974534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).