sulfane;(2S)-2-sulfanylbutanedioic acid

C4H8O4S2 — CID 161122620

IUPACsulfane;(2S)-2-sulfanylbutanedioic acid
SMILESO=C(O)C[C@H](S)C(=O)O.S
InChIInChI=1S/C4H6O4S.H2S/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);1H2/t2-;/m0./s1
InChIKeyULDMATRFWVFRAA-DKWTVANSSA-N
MW184.24 g/mol
LogP-0.04
Rot. Bonds3

About sulfane;(2S)-2-sulfanylbutanedioic acid

sulfane;(2S)-2-sulfanylbutanedioic acid (PubChem CID 161122620) has the molecular formula C4H8O4S2 and a molecular weight of 184.24 g/mol. Its IUPAC name is sulfane;(2S)-2-sulfanylbutanedioic acid.

Molecular Properties

Compound Namesulfane;(2S)-2-sulfanylbutanedioic acid
PubChem CID161122620
Molecular FormulaC4H8O4S2
Molecular Weight184.24 g/mol
Exact Mass183.99
IUPAC Namesulfane;(2S)-2-sulfanylbutanedioic acid
SMILESO=C(O)C[C@H](S)C(=O)O.S
InChIInChI=1S/C4H6O4S.H2S/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);1H2/t2-;/m0./s1
InChIKeyULDMATRFWVFRAA-DKWTVANSSA-N
XLogP-0.04
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.04
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

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CID 170842918
CID 131878873
CID 131878873
sodium;gold;hydride;2-sulfanylbutanedioic acid
CID 174506233
(2S)-2-sulfanylpentanedioic acid
CID 87305291
gold;2,3,4,5,6-pentahydroxyhexanal;2-sulfanylbutanedioic acid
CID 174820286
ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid
CID 170596842
2-sulfanylbutanoic acid
CID 159730662
2-sulfanylacetic acid;2-sulfanylbutanoic acid
CID 87126143
CID 131864134
CID 131864134
4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid
CID 129098634
4-ethylperoxy-4-oxo-3-sulfanylbutanoic acid
CID 159743635
4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid
CID 135128257

Frequently Asked Questions

What is the IUPAC name of sulfane;(2S)-2-sulfanylbutanedioic acid?
The IUPAC name of sulfane;(2S)-2-sulfanylbutanedioic acid (CID 161122620) is sulfane;(2S)-2-sulfanylbutanedioic acid.
What is the SMILES notation for sulfane;(2S)-2-sulfanylbutanedioic acid?
The canonical SMILES for sulfane;(2S)-2-sulfanylbutanedioic acid is O=C(O)C[C@H](S)C(=O)O.S.
What is the InChIKey of sulfane;(2S)-2-sulfanylbutanedioic acid?
The InChIKey is ULDMATRFWVFRAA-DKWTVANSSA-N. The full InChI is InChI=1S/C4H6O4S.H2S/c5-3(6)1-2(9)4(7)8;/h2,9H,1H2,(H,5,6)(H,7,8);1H2/t2-;/m0./s1.
What are the key properties of sulfane;(2S)-2-sulfanylbutanedioic acid?
sulfane;(2S)-2-sulfanylbutanedioic acid has a molecular weight of 184.24 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;(2S)-2-sulfanylbutanedioic acid is sourced from PubChem (CID 161122620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).