propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate

C12H22OS2 — CID 5368960

IUPACpropan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate
SMILESCC(C)SC(=S)C/C=C/CC(O)C(C)C
InChIInChI=1S/C12H22OS2/c1-9(2)11(13)7-5-6-8-12(14)15-10(3)4/h5-6,9-11,13H,7-8H2,1-4H3/b6-5+
InChIKeyQUXAZDFXDSUZJK-AATRIKPKSA-N
MW246.44 g/mol
LogP3.81
Rot. Bonds6

About propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate

propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate (PubChem CID 5368960) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate.

Molecular Properties

Compound Namepropan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate
PubChem CID5368960
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Namepropan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate
SMILESCC(C)SC(=S)C/C=C/CC(O)C(C)C
InChIInChI=1S/C12H22OS2/c1-9(2)11(13)7-5-6-8-12(14)15-10(3)4/h5-6,9-11,13H,7-8H2,1-4H3/b6-5+
InChIKeyQUXAZDFXDSUZJK-AATRIKPKSA-N
XLogP3.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate?
The IUPAC name of propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate (CID 5368960) is propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate.
What is the SMILES notation for propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate?
The canonical SMILES for propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate is CC(C)SC(=S)C/C=C/CC(O)C(C)C.
What is the InChIKey of propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate?
The InChIKey is QUXAZDFXDSUZJK-AATRIKPKSA-N. The full InChI is InChI=1S/C12H22OS2/c1-9(2)11(13)7-5-6-8-12(14)15-10(3)4/h5-6,9-11,13H,7-8H2,1-4H3/b6-5+.
What are the key properties of propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate?
propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate has a molecular weight of 246.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-6-hydroxy-7-methyloct-3-enedithioate is sourced from PubChem (CID 5368960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).