tert-butyl 3-hydroxyhex-5-enedithioate

C10H18OS2 — CID 134988679

IUPACtert-butyl 3-hydroxyhex-5-enedithioate
SMILESC=CCC(O)CC(=S)SC(C)(C)C
InChIInChI=1S/C10H18OS2/c1-5-6-8(11)7-9(12)13-10(2,3)4/h5,8,11H,1,6-7H2,2-4H3
InChIKeyJODDXTSTOYETBM-UHFFFAOYSA-N
MW218.39 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl 3-hydroxyhex-5-enedithioate

tert-butyl 3-hydroxyhex-5-enedithioate (PubChem CID 134988679) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is tert-butyl 3-hydroxyhex-5-enedithioate.

Molecular Properties

Compound Nametert-butyl 3-hydroxyhex-5-enedithioate
PubChem CID134988679
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Nametert-butyl 3-hydroxyhex-5-enedithioate
SMILESC=CCC(O)CC(=S)SC(C)(C)C
InChIInChI=1S/C10H18OS2/c1-5-6-8(11)7-9(12)13-10(2,3)4/h5,8,11H,1,6-7H2,2-4H3
InChIKeyJODDXTSTOYETBM-UHFFFAOYSA-N
XLogP3.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 53.17
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 tert-butyl 3-hydroxyhex-5-enedithioate?
The IUPAC name of tert-butyl 3-hydroxyhex-5-enedithioate (CID 134988679) is tert-butyl 3-hydroxyhex-5-enedithioate.
What is the SMILES notation for tert-butyl 3-hydroxyhex-5-enedithioate?
The canonical SMILES for tert-butyl 3-hydroxyhex-5-enedithioate is C=CCC(O)CC(=S)SC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxyhex-5-enedithioate?
The InChIKey is JODDXTSTOYETBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS2/c1-5-6-8(11)7-9(12)13-10(2,3)4/h5,8,11H,1,6-7H2,2-4H3.
What are the key properties of tert-butyl 3-hydroxyhex-5-enedithioate?
tert-butyl 3-hydroxyhex-5-enedithioate has a molecular weight of 218.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxyhex-5-enedithioate is sourced from PubChem (CID 134988679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).