CID 163749805

C9H15N2O2S+ — CID 163749805

IUPAC—
SMILESC[SH+](=O)CCCn1ccc(N)cc1=O
InChIInChI=1S/C9H14N2O2S/c1-14(13)6-2-4-11-5-3-8(10)7-9(11)12/h3,5,7H,2,4,6,10H2,1H3/p+1
InChIKeyLPAMBKMICCDPRI-UHFFFAOYSA-O
MW215.30 g/mol
LogP0.15
Rot. Bonds4

About CID 163749805

CID 163749805 (PubChem CID 163749805) has the molecular formula C9H15N2O2S+ and a molecular weight of 215.30 g/mol.

Molecular Properties

Compound NameCID 163749805
PubChem CID163749805
Molecular FormulaC9H15N2O2S+
Molecular Weight215.30 g/mol
Exact Mass215.08
IUPAC Name—
SMILESC[SH+](=O)CCCn1ccc(N)cc1=O
InChIInChI=1S/C9H14N2O2S/c1-14(13)6-2-4-11-5-3-8(10)7-9(11)12/h3,5,7H,2,4,6,10H2,1H3/p+1
InChIKeyLPAMBKMICCDPRI-UHFFFAOYSA-O
XLogP0.15
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163749805?
The IUPAC name of CID 163749805 (CID 163749805) is not available.
What is the SMILES notation for CID 163749805?
The canonical SMILES for CID 163749805 is C[SH+](=O)CCCn1ccc(N)cc1=O.
What is the InChIKey of CID 163749805?
The InChIKey is LPAMBKMICCDPRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N2O2S/c1-14(13)6-2-4-11-5-3-8(10)7-9(11)12/h3,5,7H,2,4,6,10H2,1H3/p+1.
What are the key properties of CID 163749805?
CID 163749805 has a molecular weight of 215.30 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163749805 is sourced from PubChem (CID 163749805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).