CID 173397962

C10H20ClN2O4S+ — CID 173397962

IUPAC—
SMILESCCCSC(=CN(C)CO[Cl+3]([O-])([O-])[O-])C=[N+](C)C
InChIInChI=1S/C10H20ClN2O4S/c1-5-6-18-10(7-12(2)3)8-13(4)9-17-11(14,15)16/h7-8H,5-6,9H2,1-4H3/q+1
InChIKeyXLNKUWDPFLZOMH-UHFFFAOYSA-N
MW299.80 g/mol
LogP-1.88
Rot. Bonds8

About CID 173397962

CID 173397962 (PubChem CID 173397962) has the molecular formula C10H20ClN2O4S+ and a molecular weight of 299.80 g/mol.

Molecular Properties

Compound NameCID 173397962
PubChem CID173397962
Molecular FormulaC10H20ClN2O4S+
Molecular Weight299.80 g/mol
Exact Mass299.08
IUPAC Name—
SMILESCCCSC(=CN(C)CO[Cl+3]([O-])([O-])[O-])C=[N+](C)C
InChIInChI=1S/C10H20ClN2O4S/c1-5-6-18-10(7-12(2)3)8-13(4)9-17-11(14,15)16/h7-8H,5-6,9H2,1-4H3/q+1
InChIKeyXLNKUWDPFLZOMH-UHFFFAOYSA-N
XLogP-1.88
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 5-1.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173397962?
The IUPAC name of CID 173397962 (CID 173397962) is not available.
What is the SMILES notation for CID 173397962?
The canonical SMILES for CID 173397962 is CCCSC(=CN(C)CO[Cl+3]([O-])([O-])[O-])C=[N+](C)C.
What is the InChIKey of CID 173397962?
The InChIKey is XLNKUWDPFLZOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClN2O4S/c1-5-6-18-10(7-12(2)3)8-13(4)9-17-11(14,15)16/h7-8H,5-6,9H2,1-4H3/q+1.
What are the key properties of CID 173397962?
CID 173397962 has a molecular weight of 299.80 g/mol, XLogP of -1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173397962 is sourced from PubChem (CID 173397962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).