CID 134874866

C6H12O2S — CID 134874866

IUPAC—
SMILESC[S+](C)(=O)CC/C=C/[O-]
InChIInChI=1S/C6H12O2S/c1-9(2,8)6-4-3-5-7/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyJXMSRAQDXONPDU-HWKANZROSA-N
MW148.23 g/mol
LogP0.01
Rot. Bonds3

About CID 134874866

CID 134874866 (PubChem CID 134874866) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol.

Molecular Properties

Compound NameCID 134874866
PubChem CID134874866
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Name—
SMILESC[S+](C)(=O)CC/C=C/[O-]
InChIInChI=1S/C6H12O2S/c1-9(2,8)6-4-3-5-7/h3,5H,4,6H2,1-2H3/b5-3+
InChIKeyJXMSRAQDXONPDU-HWKANZROSA-N
XLogP0.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 50.01
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of CID 134874866?
The IUPAC name of CID 134874866 (CID 134874866) is not available.
What is the SMILES notation for CID 134874866?
The canonical SMILES for CID 134874866 is C[S+](C)(=O)CC/C=C/[O-].
What is the InChIKey of CID 134874866?
The InChIKey is JXMSRAQDXONPDU-HWKANZROSA-N. The full InChI is InChI=1S/C6H12O2S/c1-9(2,8)6-4-3-5-7/h3,5H,4,6H2,1-2H3/b5-3+.
What are the key properties of CID 134874866?
CID 134874866 has a molecular weight of 148.23 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134874866 is sourced from PubChem (CID 134874866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).