CID 134974426

C18H19NO2S — CID 134974426

IUPAC—
SMILESCOc1cc(C)cc2c1N=[S+]([O-])(c1ccccc1)[C@H]1CC[C@@H]21
InChIInChI=1S/C18H19NO2S/c1-12-10-15-14-8-9-17(14)22(20,13-6-4-3-5-7-13)19-18(15)16(11-12)21-2/h3-7,10-11,14,17H,8-9H2,1-2H3/t14-,17-,22?/m0/s1
InChIKeyRZFQQNFQDLBLPI-FNDQCQHESA-N
MW313.42 g/mol
LogP4.42
Rot. Bonds2

About CID 134974426

CID 134974426 (PubChem CID 134974426) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol.

Molecular Properties

Compound NameCID 134974426
PubChem CID134974426
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name—
SMILESCOc1cc(C)cc2c1N=[S+]([O-])(c1ccccc1)[C@H]1CC[C@@H]21
InChIInChI=1S/C18H19NO2S/c1-12-10-15-14-8-9-17(14)22(20,13-6-4-3-5-7-13)19-18(15)16(11-12)21-2/h3-7,10-11,14,17H,8-9H2,1-2H3/t14-,17-,22?/m0/s1
InChIKeyRZFQQNFQDLBLPI-FNDQCQHESA-N
XLogP4.42
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 54.42
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 134974426?
The IUPAC name of CID 134974426 (CID 134974426) is not available.
What is the SMILES notation for CID 134974426?
The canonical SMILES for CID 134974426 is COc1cc(C)cc2c1N=[S+]([O-])(c1ccccc1)[C@H]1CC[C@@H]21.
What is the InChIKey of CID 134974426?
The InChIKey is RZFQQNFQDLBLPI-FNDQCQHESA-N. The full InChI is InChI=1S/C18H19NO2S/c1-12-10-15-14-8-9-17(14)22(20,13-6-4-3-5-7-13)19-18(15)16(11-12)21-2/h3-7,10-11,14,17H,8-9H2,1-2H3/t14-,17-,22?/m0/s1.
What are the key properties of CID 134974426?
CID 134974426 has a molecular weight of 313.42 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134974426 is sourced from PubChem (CID 134974426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).