CID 134786347

C17H22N2O4S2 — CID 134786347

IUPAC—
SMILESCC(C)(C)OCC1CN(Cc2cccs2)[S+](=O)([O-])c2cccnc2O1
InChIInChI=1S/C17H22N2O4S2/c1-17(2,3)22-12-13-10-19(11-14-6-5-9-24-14)25(20,21)15-7-4-8-18-16(15)23-13/h4-9,13H,10-12H2,1-3H3
InChIKeyVPFYIRWAXIQARC-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.13
Rot. Bonds4

About CID 134786347

CID 134786347 (PubChem CID 134786347) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol.

Molecular Properties

Compound NameCID 134786347
PubChem CID134786347
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Name—
SMILESCC(C)(C)OCC1CN(Cc2cccs2)[S+](=O)([O-])c2cccnc2O1
InChIInChI=1S/C17H22N2O4S2/c1-17(2,3)22-12-13-10-19(11-14-6-5-9-24-14)25(20,21)15-7-4-8-18-16(15)23-13/h4-9,13H,10-12H2,1-3H3
InChIKeyVPFYIRWAXIQARC-UHFFFAOYSA-N
XLogP3.13
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 134786347?
The IUPAC name of CID 134786347 (CID 134786347) is not available.
What is the SMILES notation for CID 134786347?
The canonical SMILES for CID 134786347 is CC(C)(C)OCC1CN(Cc2cccs2)[S+](=O)([O-])c2cccnc2O1.
What is the InChIKey of CID 134786347?
The InChIKey is VPFYIRWAXIQARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-17(2,3)22-12-13-10-19(11-14-6-5-9-24-14)25(20,21)15-7-4-8-18-16(15)23-13/h4-9,13H,10-12H2,1-3H3.
What are the key properties of CID 134786347?
CID 134786347 has a molecular weight of 382.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134786347 is sourced from PubChem (CID 134786347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).