(2S)-2-thionitrosobutanedioic acid

C4H5NO4S — CID 91443295

IUPAC(2S)-2-thionitrosobutanedioic acid
SMILESO=C(O)C[C@H](N=S)C(=O)O
InChIInChI=1S/C4H5NO4S/c6-3(7)1-2(5-10)4(8)9/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyBDSISASOJBLIDG-REOHCLBHSA-N
MW163.15 g/mol
LogP-0.36
Rot. Bonds4

About (2S)-2-thionitrosobutanedioic acid

(2S)-2-thionitrosobutanedioic acid (PubChem CID 91443295) has the molecular formula C4H5NO4S and a molecular weight of 163.15 g/mol. Its IUPAC name is (2S)-2-thionitrosobutanedioic acid.

Molecular Properties

Compound Name(2S)-2-thionitrosobutanedioic acid
PubChem CID91443295
Molecular FormulaC4H5NO4S
Molecular Weight163.15 g/mol
Exact Mass162.99
IUPAC Name(2S)-2-thionitrosobutanedioic acid
SMILESO=C(O)C[C@H](N=S)C(=O)O
InChIInChI=1S/C4H5NO4S/c6-3(7)1-2(5-10)4(8)9/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyBDSISASOJBLIDG-REOHCLBHSA-N
XLogP-0.36
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-thionitrosobutanedioic acid?
The IUPAC name of (2S)-2-thionitrosobutanedioic acid (CID 91443295) is (2S)-2-thionitrosobutanedioic acid.
What is the SMILES notation for (2S)-2-thionitrosobutanedioic acid?
The canonical SMILES for (2S)-2-thionitrosobutanedioic acid is O=C(O)C[C@H](N=S)C(=O)O.
What is the InChIKey of (2S)-2-thionitrosobutanedioic acid?
The InChIKey is BDSISASOJBLIDG-REOHCLBHSA-N. The full InChI is InChI=1S/C4H5NO4S/c6-3(7)1-2(5-10)4(8)9/h2H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1.
What are the key properties of (2S)-2-thionitrosobutanedioic acid?
(2S)-2-thionitrosobutanedioic acid has a molecular weight of 163.15 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-thionitrosobutanedioic acid is sourced from PubChem (CID 91443295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).