CID 11975161

C12H18O2S — CID 11975161

IUPAC—
SMILES[CH]=[C]C(CCCCC(=O)OC)SCC=C
InChIInChI=1S/C12H18O2S/c1-4-10-15-11(5-2)8-6-7-9-12(13)14-3/h2,4,11H,1,6-10H2,3H3
InChIKeyGKTGGIDUMQEEFU-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.80
Rot. Bonds9

About CID 11975161

CID 11975161 (PubChem CID 11975161) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol.

Molecular Properties

Compound NameCID 11975161
PubChem CID11975161
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name—
SMILES[CH]=[C]C(CCCCC(=O)OC)SCC=C
InChIInChI=1S/C12H18O2S/c1-4-10-15-11(5-2)8-6-7-9-12(13)14-3/h2,4,11H,1,6-10H2,3H3
InChIKeyGKTGGIDUMQEEFU-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11975161?
The IUPAC name of CID 11975161 (CID 11975161) is not available.
What is the SMILES notation for CID 11975161?
The canonical SMILES for CID 11975161 is [CH]=[C]C(CCCCC(=O)OC)SCC=C.
What is the InChIKey of CID 11975161?
The InChIKey is GKTGGIDUMQEEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-4-10-15-11(5-2)8-6-7-9-12(13)14-3/h2,4,11H,1,6-10H2,3H3.
What are the key properties of CID 11975161?
CID 11975161 has a molecular weight of 226.34 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11975161 is sourced from PubChem (CID 11975161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).