CID 101185519

C12H11IN2O2S+ — CID 101185519

IUPAC—
SMILESCC(=O)Oc1cccc2c1CC1=C2[N+]=C([NH3+])S1.[I-]
InChIInChI=1S/C12H10N2O2S.HI/c1-6(15)16-9-4-2-3-7-8(9)5-10-11(7)14-12(13)17-10;/h2-4H,5,13H2,1H3;1H/q+1;
InChIKeyKAZVGDVJJBSTGS-UHFFFAOYSA-N
MW374.20 g/mol
LogP-2.48
Rot. Bonds1

About CID 101185519

CID 101185519 (PubChem CID 101185519) has the molecular formula C12H11IN2O2S+ and a molecular weight of 374.20 g/mol.

Molecular Properties

Compound NameCID 101185519
PubChem CID101185519
Molecular FormulaC12H11IN2O2S+
Molecular Weight374.20 g/mol
Exact Mass373.96
IUPAC Name—
SMILESCC(=O)Oc1cccc2c1CC1=C2[N+]=C([NH3+])S1.[I-]
InChIInChI=1S/C12H10N2O2S.HI/c1-6(15)16-9-4-2-3-7-8(9)5-10-11(7)14-12(13)17-10;/h2-4H,5,13H2,1H3;1H/q+1;
InChIKeyKAZVGDVJJBSTGS-UHFFFAOYSA-N
XLogP-2.48
TPSA68.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 5-2.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 101185519?
The IUPAC name of CID 101185519 (CID 101185519) is not available.
What is the SMILES notation for CID 101185519?
The canonical SMILES for CID 101185519 is CC(=O)Oc1cccc2c1CC1=C2[N+]=C([NH3+])S1.[I-].
What is the InChIKey of CID 101185519?
The InChIKey is KAZVGDVJJBSTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S.HI/c1-6(15)16-9-4-2-3-7-8(9)5-10-11(7)14-12(13)17-10;/h2-4H,5,13H2,1H3;1H/q+1;.
What are the key properties of CID 101185519?
CID 101185519 has a molecular weight of 374.20 g/mol, XLogP of -2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101185519 is sourced from PubChem (CID 101185519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).