(2S)-2-ethyl-4-sulfobutanethioic S-acid

C6H12O4S2 — CID 87588089

IUPAC(2S)-2-ethyl-4-sulfobutanethioic S-acid
SMILESCC[C@@H](CCS(=O)(=O)O)C(=O)S
InChIInChI=1S/C6H12O4S2/c1-2-5(6(7)11)3-4-12(8,9)10/h5H,2-4H2,1H3,(H,7,11)(H,8,9,10)/t5-/m0/s1
InChIKeyZGCONTXPWZOZIH-YFKPBYRVSA-N
MW212.29 g/mol
LogP0.75
Rot. Bonds5

About (2S)-2-ethyl-4-sulfobutanethioic S-acid

(2S)-2-ethyl-4-sulfobutanethioic S-acid (PubChem CID 87588089) has the molecular formula C6H12O4S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2S)-2-ethyl-4-sulfobutanethioic S-acid.

Molecular Properties

Compound Name(2S)-2-ethyl-4-sulfobutanethioic S-acid
PubChem CID87588089
Molecular FormulaC6H12O4S2
Molecular Weight212.29 g/mol
Exact Mass212.02
IUPAC Name(2S)-2-ethyl-4-sulfobutanethioic S-acid
SMILESCC[C@@H](CCS(=O)(=O)O)C(=O)S
InChIInChI=1S/C6H12O4S2/c1-2-5(6(7)11)3-4-12(8,9)10/h5H,2-4H2,1H3,(H,7,11)(H,8,9,10)/t5-/m0/s1
InChIKeyZGCONTXPWZOZIH-YFKPBYRVSA-N
XLogP0.75
TPSA71.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-ethylpentanethioic S-acid
CID 18377889
2-ethyldecanethioic S-acid
CID 20634435
3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc
CID 174835791
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
heptane-1,3,5-trisulfonic acid
CID 59142045
3-butan-2-yl-4-methylhexane-1,6-disulfonic acid
CID 123492178
bis(N-ethylethanamine);bis(1-sulfanylpropane-1,3-disulfonic acid)
CID 173463882
3-ethoxybutane-1-sulfonic acid
CID 89375212
2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid
CID 87128526
CID 172853428
CID 172853428
pentane-1,3,5-trisulfonic acid
CID 89390936
CID 87787087
CID 87787087

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4-sulfobutanethioic S-acid?
The IUPAC name of (2S)-2-ethyl-4-sulfobutanethioic S-acid (CID 87588089) is (2S)-2-ethyl-4-sulfobutanethioic S-acid.
What is the SMILES notation for (2S)-2-ethyl-4-sulfobutanethioic S-acid?
The canonical SMILES for (2S)-2-ethyl-4-sulfobutanethioic S-acid is CC[C@@H](CCS(=O)(=O)O)C(=O)S.
What is the InChIKey of (2S)-2-ethyl-4-sulfobutanethioic S-acid?
The InChIKey is ZGCONTXPWZOZIH-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O4S2/c1-2-5(6(7)11)3-4-12(8,9)10/h5H,2-4H2,1H3,(H,7,11)(H,8,9,10)/t5-/m0/s1.
What are the key properties of (2S)-2-ethyl-4-sulfobutanethioic S-acid?
(2S)-2-ethyl-4-sulfobutanethioic S-acid has a molecular weight of 212.29 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-4-sulfobutanethioic S-acid is sourced from PubChem (CID 87588089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).