CID 154713587

C11H15N2O2S — CID 154713587

IUPAC—
SMILESCC1(C)N([O])C(c2cccs2)=[N+]([O-])C1(C)C
InChIInChI=1S/C11H15N2O2S/c1-10(2)11(3,4)13(15)9(12(10)14)8-6-5-7-16-8/h5-7H,1-4H3
InChIKeySWTDERFZWDUCKD-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.22
Rot. Bonds1

About CID 154713587

CID 154713587 (PubChem CID 154713587) has the molecular formula C11H15N2O2S and a molecular weight of 239.32 g/mol.

Molecular Properties

Compound NameCID 154713587
PubChem CID154713587
Molecular FormulaC11H15N2O2S
Molecular Weight239.32 g/mol
Exact Mass239.09
IUPAC Name—
SMILESCC1(C)N([O])C(c2cccs2)=[N+]([O-])C1(C)C
InChIInChI=1S/C11H15N2O2S/c1-10(2)11(3,4)13(15)9(12(10)14)8-6-5-7-16-8/h5-7H,1-4H3
InChIKeySWTDERFZWDUCKD-UHFFFAOYSA-N
XLogP2.22
TPSA49.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 154713587?
The IUPAC name of CID 154713587 (CID 154713587) is not available.
What is the SMILES notation for CID 154713587?
The canonical SMILES for CID 154713587 is CC1(C)N([O])C(c2cccs2)=[N+]([O-])C1(C)C.
What is the InChIKey of CID 154713587?
The InChIKey is SWTDERFZWDUCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O2S/c1-10(2)11(3,4)13(15)9(12(10)14)8-6-5-7-16-8/h5-7H,1-4H3.
What are the key properties of CID 154713587?
CID 154713587 has a molecular weight of 239.32 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154713587 is sourced from PubChem (CID 154713587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).