ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate

C12H22OS2 — CID 10999354

IUPACethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate
SMILESC=CCCC(C(=S)SCC)C(O)C(C)C
InChIInChI=1S/C12H22OS2/c1-5-7-8-10(11(13)9(3)4)12(14)15-6-2/h5,9-11,13H,1,6-8H2,2-4H3
InChIKeyRWMZAVGEZROEAT-UHFFFAOYSA-N
MW246.44 g/mol
LogP3.67
Rot. Bonds7

About ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate

ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate (PubChem CID 10999354) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate
PubChem CID10999354
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Nameethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate
SMILESC=CCCC(C(=S)SCC)C(O)C(C)C
InChIInChI=1S/C12H22OS2/c1-5-7-8-10(11(13)9(3)4)12(14)15-6-2/h5,9-11,13H,1,6-8H2,2-4H3
InChIKeyRWMZAVGEZROEAT-UHFFFAOYSA-N
XLogP3.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.67
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 ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate?
The IUPAC name of ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate (CID 10999354) is ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate.
What is the SMILES notation for ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate?
The canonical SMILES for ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate is C=CCCC(C(=S)SCC)C(O)C(C)C.
What is the InChIKey of ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate?
The InChIKey is RWMZAVGEZROEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS2/c1-5-7-8-10(11(13)9(3)4)12(14)15-6-2/h5,9-11,13H,1,6-8H2,2-4H3.
What are the key properties of ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate?
ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate has a molecular weight of 246.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-2-methylpropyl)hex-5-enedithioate is sourced from PubChem (CID 10999354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).