3-butan-2-ylsulfonylpropanethioic S-acid

C7H14O3S2 — CID 20544799

IUPAC3-butan-2-ylsulfonylpropanethioic S-acid
SMILESCCC(C)S(=O)(=O)CCC(=O)S
InChIInChI=1S/C7H14O3S2/c1-3-6(2)12(9,10)5-4-7(8)11/h6H,3-5H2,1-2H3,(H,8,11)
InChIKeyXDVWRGHWOJBIFT-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.05
Rot. Bonds5

About 3-butan-2-ylsulfonylpropanethioic S-acid

3-butan-2-ylsulfonylpropanethioic S-acid (PubChem CID 20544799) has the molecular formula C7H14O3S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-butan-2-ylsulfonylpropanethioic S-acid.

Molecular Properties

Compound Name3-butan-2-ylsulfonylpropanethioic S-acid
PubChem CID20544799
Molecular FormulaC7H14O3S2
Molecular Weight210.32 g/mol
Exact Mass210.04
IUPAC Name3-butan-2-ylsulfonylpropanethioic S-acid
SMILESCCC(C)S(=O)(=O)CCC(=O)S
InChIInChI=1S/C7H14O3S2/c1-3-6(2)12(9,10)5-4-7(8)11/h6H,3-5H2,1-2H3,(H,8,11)
InChIKeyXDVWRGHWOJBIFT-UHFFFAOYSA-N
XLogP1.05
TPSA51.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfonylpropanethioic S-acid?
The IUPAC name of 3-butan-2-ylsulfonylpropanethioic S-acid (CID 20544799) is 3-butan-2-ylsulfonylpropanethioic S-acid.
What is the SMILES notation for 3-butan-2-ylsulfonylpropanethioic S-acid?
The canonical SMILES for 3-butan-2-ylsulfonylpropanethioic S-acid is CCC(C)S(=O)(=O)CCC(=O)S.
What is the InChIKey of 3-butan-2-ylsulfonylpropanethioic S-acid?
The InChIKey is XDVWRGHWOJBIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S2/c1-3-6(2)12(9,10)5-4-7(8)11/h6H,3-5H2,1-2H3,(H,8,11).
What are the key properties of 3-butan-2-ylsulfonylpropanethioic S-acid?
3-butan-2-ylsulfonylpropanethioic S-acid has a molecular weight of 210.32 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfonylpropanethioic S-acid is sourced from PubChem (CID 20544799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).