tert-butyl 3-hydroxybutanedithioate

C8H16OS2 — CID 134988721

IUPACtert-butyl 3-hydroxybutanedithioate
SMILESCC(O)CC(=S)SC(C)(C)C
InChIInChI=1S/C8H16OS2/c1-6(9)5-7(10)11-8(2,3)4/h6,9H,5H2,1-4H3
InChIKeyZCCFUUSPZMZVKU-UHFFFAOYSA-N
MW192.35 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 3-hydroxybutanedithioate

tert-butyl 3-hydroxybutanedithioate (PubChem CID 134988721) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is tert-butyl 3-hydroxybutanedithioate.

Molecular Properties

Compound Nametert-butyl 3-hydroxybutanedithioate
PubChem CID134988721
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Nametert-butyl 3-hydroxybutanedithioate
SMILESCC(O)CC(=S)SC(C)(C)C
InChIInChI=1S/C8H16OS2/c1-6(9)5-7(10)11-8(2,3)4/h6,9H,5H2,1-4H3
InChIKeyZCCFUUSPZMZVKU-UHFFFAOYSA-N
XLogP2.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-methyl 3-hydroxybutanethioate
CID 87475263
tert-butyl ethanedithioate
CID 160870150
tert-butyl N-methylcarbamodithioate
CID 11744961
1-tert-butylsulfanyl-3-methylbutan-2-ol
CID 65133365
N-(2,2-dimethylpropyl)-3-hydroxybutanamide
CID 87908757
CID 90459779
CID 90459779
potassium tert-butylsulfanylmethanedithioic acid
CID 54601072
potassium 3-hydroxy-N-oxidobutanamide
CID 130127613
3-hydroxy-N-(2-methylbutan-2-yl)butanamide
CID 87908743
1-(methylsulfanylamino)propan-2-ol
CID 123495916
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
N-(4-hydroxypentyl)-2-methylpropane-2-sulfonamide
CID 106125748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxybutanedithioate?
The IUPAC name of tert-butyl 3-hydroxybutanedithioate (CID 134988721) is tert-butyl 3-hydroxybutanedithioate.
What is the SMILES notation for tert-butyl 3-hydroxybutanedithioate?
The canonical SMILES for tert-butyl 3-hydroxybutanedithioate is CC(O)CC(=S)SC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxybutanedithioate?
The InChIKey is ZCCFUUSPZMZVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS2/c1-6(9)5-7(10)11-8(2,3)4/h6,9H,5H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxybutanedithioate?
tert-butyl 3-hydroxybutanedithioate has a molecular weight of 192.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxybutanedithioate is sourced from PubChem (CID 134988721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).