CID 131851134

C10H13O2S+ — CID 131851134

IUPAC—
SMILESC[S+](C)(=O)/C=C(\O)c1ccccc1
InChIInChI=1S/C10H12O2S/c1-13(2,12)8-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3/p+1
InChIKeyVGGRLHWSHSMGDH-UHFFFAOYSA-O
MW197.28 g/mol
LogP2.30
Rot. Bonds2

About CID 131851134

CID 131851134 (PubChem CID 131851134) has the molecular formula C10H13O2S+ and a molecular weight of 197.28 g/mol.

Molecular Properties

Compound NameCID 131851134
PubChem CID131851134
Molecular FormulaC10H13O2S+
Molecular Weight197.28 g/mol
Exact Mass197.06
IUPAC Name—
SMILESC[S+](C)(=O)/C=C(\O)c1ccccc1
InChIInChI=1S/C10H12O2S/c1-13(2,12)8-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3/p+1
InChIKeyVGGRLHWSHSMGDH-UHFFFAOYSA-O
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 131851134?
The IUPAC name of CID 131851134 (CID 131851134) is not available.
What is the SMILES notation for CID 131851134?
The canonical SMILES for CID 131851134 is C[S+](C)(=O)/C=C(\O)c1ccccc1.
What is the InChIKey of CID 131851134?
The InChIKey is VGGRLHWSHSMGDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12O2S/c1-13(2,12)8-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3/p+1.
What are the key properties of CID 131851134?
CID 131851134 has a molecular weight of 197.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131851134 is sourced from PubChem (CID 131851134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).