(2S)-2-sulfanylpentanedioic acid

C5H8O4S — CID 87305291

IUPAC(2S)-2-sulfanylpentanedioic acid
SMILESO=C(O)CC[C@H](S)C(=O)O
InChIInChI=1S/C5H8O4S/c6-4(7)2-1-3(10)5(8)9/h3,10H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
InChIKeyHWPIVZNZHAFMNA-VKHMYHEASA-N
MW164.18 g/mol
LogP0.23
Rot. Bonds4

About (2S)-2-sulfanylpentanedioic acid

(2S)-2-sulfanylpentanedioic acid (PubChem CID 87305291) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is (2S)-2-sulfanylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-sulfanylpentanedioic acid
PubChem CID87305291
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name(2S)-2-sulfanylpentanedioic acid
SMILESO=C(O)CC[C@H](S)C(=O)O
InChIInChI=1S/C5H8O4S/c6-4(7)2-1-3(10)5(8)9/h3,10H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1
InChIKeyHWPIVZNZHAFMNA-VKHMYHEASA-N
XLogP0.23
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(sulfanyl)octanedioic acid
CID 88662493
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
22-sulfanyltricos-7-ynedioic acid
CID 56628121
propanoic acid;bis(2-sulfanylhexanoic acid)
CID 157203259
4-chloro-4-hydroxybutanoic acid
CID 87098344
sulfane;(2S)-2-sulfanylbutanedioic acid
CID 161122620
sodium;2-chloropentanedioic acid;hydride
CID 173293436
4-(dimethylamino)-4-sulfanylbutanoic acid
CID 57084539
2-aminopentanedioic acid
CID 611
CID 170842918
CID 170842918
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
5-sulfanyl-4-(sulfanylmethyl)pentanoic acid
CID 57279279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-sulfanylpentanedioic acid?
The IUPAC name of (2S)-2-sulfanylpentanedioic acid (CID 87305291) is (2S)-2-sulfanylpentanedioic acid.
What is the SMILES notation for (2S)-2-sulfanylpentanedioic acid?
The canonical SMILES for (2S)-2-sulfanylpentanedioic acid is O=C(O)CC[C@H](S)C(=O)O.
What is the InChIKey of (2S)-2-sulfanylpentanedioic acid?
The InChIKey is HWPIVZNZHAFMNA-VKHMYHEASA-N. The full InChI is InChI=1S/C5H8O4S/c6-4(7)2-1-3(10)5(8)9/h3,10H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1.
What are the key properties of (2S)-2-sulfanylpentanedioic acid?
(2S)-2-sulfanylpentanedioic acid has a molecular weight of 164.18 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-sulfanylpentanedioic acid is sourced from PubChem (CID 87305291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).