3-tert-butylsulfonylpropanethioic S-acid

C7H14O3S2 — CID 88748629

IUPAC3-tert-butylsulfonylpropanethioic S-acid
SMILESCC(C)(C)S(=O)(=O)CCC(=O)S
InChIInChI=1S/C7H14O3S2/c1-7(2,3)12(9,10)5-4-6(8)11/h4-5H2,1-3H3,(H,8,11)
InChIKeyWHFKZTASJNGUGG-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.05
Rot. Bonds3

About 3-tert-butylsulfonylpropanethioic S-acid

3-tert-butylsulfonylpropanethioic S-acid (PubChem CID 88748629) has the molecular formula C7H14O3S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-tert-butylsulfonylpropanethioic S-acid.

Molecular Properties

Compound Name3-tert-butylsulfonylpropanethioic S-acid
PubChem CID88748629
Molecular FormulaC7H14O3S2
Molecular Weight210.32 g/mol
Exact Mass210.04
IUPAC Name3-tert-butylsulfonylpropanethioic S-acid
SMILESCC(C)(C)S(=O)(=O)CCC(=O)S
InChIInChI=1S/C7H14O3S2/c1-7(2,3)12(9,10)5-4-6(8)11/h4-5H2,1-3H3,(H,8,11)
InChIKeyWHFKZTASJNGUGG-UHFFFAOYSA-N
XLogP1.05
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-tert-butylsulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64644091
1-amino-5-tert-butylsulfonyl-2-methylpentan-3-one
CID 106736334
1-(4-aminocyclohexyl)-3-tert-butylsulfonylpropan-1-one
CID 106736234
4-tert-butylsulfonyl-1-(cyclopropylamino)butan-2-one
CID 106736202
2-tert-butylsulfonylethylcarbamic acid
CID 87536259
2-(2-iodoethylsulfonyl)-2-methylpropane
CID 106732671
4-tert-butylsulfonyl-1-cyclopropylbutan-1-one
CID 106727074
4-amino-1-tert-butylsulfonyl-4-phenylpentan-3-one
CID 106736327
3-butan-2-ylsulfonylpropanethioic S-acid
CID 20544799
5-tert-butylsulfonylpentan-1-ol
CID 14965524
4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)-2-methylbutane
CID 106734842
3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one
CID 106982343

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonylpropanethioic S-acid?
The IUPAC name of 3-tert-butylsulfonylpropanethioic S-acid (CID 88748629) is 3-tert-butylsulfonylpropanethioic S-acid.
What is the SMILES notation for 3-tert-butylsulfonylpropanethioic S-acid?
The canonical SMILES for 3-tert-butylsulfonylpropanethioic S-acid is CC(C)(C)S(=O)(=O)CCC(=O)S.
What is the InChIKey of 3-tert-butylsulfonylpropanethioic S-acid?
The InChIKey is WHFKZTASJNGUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S2/c1-7(2,3)12(9,10)5-4-6(8)11/h4-5H2,1-3H3,(H,8,11).
What are the key properties of 3-tert-butylsulfonylpropanethioic S-acid?
3-tert-butylsulfonylpropanethioic S-acid has a molecular weight of 210.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonylpropanethioic S-acid is sourced from PubChem (CID 88748629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).