2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid

C12H22O3S — CID 118437204

IUPAC2-(1-hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid
SMILESCC(=CCCC(C)(CCO)SCC(=O)O)C
InChIInChI=1S/C12H22O3S/c1-10(2)5-4-6-12(3,7-8-13)16-9-11(14)15/h5,13H,4,6-9H2,1-3H3,(H,14,15)
InChIKeyQMWINNLIKQMPMW-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.70
Rot. Bonds8

About 2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid

2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid (PubChem CID 118437204) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-(1-hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid
PubChem CID118437204
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-(1-hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid
SMILESCC(=CCCC(C)(CCO)SCC(=O)O)C
InChIInChI=1S/C12H22O3S/c1-10(2)5-4-6-12(3,7-8-13)16-9-11(14)15/h5,13H,4,6-9H2,1-3H3,(H,14,15)
InChIKeyQMWINNLIKQMPMW-UHFFFAOYSA-N
XLogP2.70
TPSA82.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity247

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid (CID 118437204) is 2-(1-hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid is CC(=CCCC(C)(CCO)SCC(=O)O)C.
What is the InChIKey of 2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid?
The InChIKey is QMWINNLIKQMPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-10(2)5-4-6-12(3,7-8-13)16-9-11(14)15/h5,13H,4,6-9H2,1-3H3,(H,14,15).
What are the key properties of 2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid?
2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid has a molecular weight of 246.37 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-Hydroxy-3,7-dimethyloct-6-en-3-yl)sulfanylacetic acid is sourced from PubChem (CID 118437204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).