propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate

C11H20OS2 — CID 5363357

IUPACpropan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate
SMILESCC(C)SC(=S)C/C=C/CC(C)(C)O
InChIInChI=1S/C11H20OS2/c1-9(2)14-10(13)7-5-6-8-11(3,4)12/h5-6,9,12H,7-8H2,1-4H3/b6-5+
InChIKeyZKEDSZJFJHHJRO-AATRIKPKSA-N
MW232.41 g/mol
LogP3.56
Rot. Bonds5

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

propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate (PubChem CID 5363357) has the molecular formula C11H20OS2 and a molecular weight of 232.41 g/mol. Its IUPAC name is propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate.

Molecular Properties

Compound Namepropan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate
PubChem CID5363357
Molecular FormulaC11H20OS2
Molecular Weight232.41 g/mol
Exact Mass232.10
IUPAC Namepropan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate
SMILESCC(C)SC(=S)C/C=C/CC(C)(C)O
InChIInChI=1S/C11H20OS2/c1-9(2)14-10(13)7-5-6-8-11(3,4)12/h5-6,9,12H,7-8H2,1-4H3/b6-5+
InChIKeyZKEDSZJFJHHJRO-AATRIKPKSA-N
XLogP3.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.41
LogP ≤ 53.56
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'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate?
The IUPAC name of propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate (CID 5363357) is propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate.
What is the SMILES notation for propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate?
The canonical SMILES for propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate is CC(C)SC(=S)C/C=C/CC(C)(C)O.
What is the InChIKey of propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate?
The InChIKey is ZKEDSZJFJHHJRO-AATRIKPKSA-N. The full InChI is InChI=1S/C11H20OS2/c1-9(2)14-10(13)7-5-6-8-11(3,4)12/h5-6,9,12H,7-8H2,1-4H3/b6-5+.
What are the key properties of propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate?
propan-2-yl (E)-6-hydroxy-6-methylhept-3-enedithioate has a molecular weight of 232.41 g/mol, XLogP of 3.56, 5 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-6-methylhept-3-enedithioate is sourced from PubChem (CID 5363357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).