(2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid

C5H8O3S2 — CID 134823861

IUPAC(2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid
SMILESO=C(CS)C[C@H](S)C(=O)O
InChIInChI=1S/C5H8O3S2/c6-3(2-9)1-4(10)5(7)8/h4,9-10H,1-2H2,(H,7,8)/t4-/m0/s1
InChIKeyZJNMQNVRHXDTTQ-BYPYZUCNSA-N
MW180.25 g/mol
LogP0.26
Rot. Bonds4

About (2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid

(2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid (PubChem CID 134823861) has the molecular formula C5H8O3S2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid
PubChem CID134823861
Molecular FormulaC5H8O3S2
Molecular Weight180.25 g/mol
Exact Mass179.99
IUPAC Name(2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid
SMILESO=C(CS)C[C@H](S)C(=O)O
InChIInChI=1S/C5H8O3S2/c6-3(2-9)1-4(10)5(7)8/h4,9-10H,1-2H2,(H,7,8)/t4-/m0/s1
InChIKeyZJNMQNVRHXDTTQ-BYPYZUCNSA-N
XLogP0.26
TPSA54.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid?
The IUPAC name of (2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid (CID 134823861) is (2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid.
What is the SMILES notation for (2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid?
The canonical SMILES for (2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid is O=C(CS)C[C@H](S)C(=O)O.
What is the InChIKey of (2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid?
The InChIKey is ZJNMQNVRHXDTTQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8O3S2/c6-3(2-9)1-4(10)5(7)8/h4,9-10H,1-2H2,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid?
(2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid has a molecular weight of 180.25 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2,5-bis(sulfanyl)pentanoic acid is sourced from PubChem (CID 134823861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).