2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid

C6H12O3S4 — CID 22714858

IUPAC2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid
SMILESO=C(O)C(O)(SCCS)SCCS
InChIInChI=1S/C6H12O3S4/c7-5(8)6(9,12-3-1-10)13-4-2-11/h9-11H,1-4H2,(H,7,8)
InChIKeyKBVSCAYCOPSYMZ-UHFFFAOYSA-N
MW260.43 g/mol
LogP1.04
Rot. Bonds7

About 2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid

2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid (PubChem CID 22714858) has the molecular formula C6H12O3S4 and a molecular weight of 260.43 g/mol. Its IUPAC name is 2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid
PubChem CID22714858
Molecular FormulaC6H12O3S4
Molecular Weight260.43 g/mol
Exact Mass259.97
IUPAC Name2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid
SMILESO=C(O)C(O)(SCCS)SCCS
InChIInChI=1S/C6H12O3S4/c7-5(8)6(9,12-3-1-10)13-4-2-11/h9-11H,1-4H2,(H,7,8)
InChIKeyKBVSCAYCOPSYMZ-UHFFFAOYSA-N
XLogP1.04
TPSA57.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2,2-bis(propylsulfanyl)acetic acid
CID 174776322
2-(2-sulfanylethylsulfanyl)ethanethiol
CID 89313137
4-sulfanyl-4-(2-sulfanylethylsulfanylmethyl)hepta-2,5-dienedioic acid
CID 87098375
2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid
CID 173461199
2-(2,2-dimethylpropylsulfanyl)ethanethiol
CID 146651624
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)
CID 118376983
2-methyl-2-(2-sulfanylethyl)propanedioic acid
CID 87653761
(2S)-2-amino-2-hydroxy-4-methylsulfanylbutanoic acid
CID 45082567
2-tritylsulfanylethanethiol
CID 59035458
2-amino-2-butylsulfanyl-3-sulfanylpropanoic acid
CID 18916023
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid?
The IUPAC name of 2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid (CID 22714858) is 2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid.
What is the SMILES notation for 2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid?
The canonical SMILES for 2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid is O=C(O)C(O)(SCCS)SCCS.
What is the InChIKey of 2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid?
The InChIKey is KBVSCAYCOPSYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S4/c7-5(8)6(9,12-3-1-10)13-4-2-11/h9-11H,1-4H2,(H,7,8).
What are the key properties of 2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid?
2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid has a molecular weight of 260.43 g/mol, XLogP of 1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid is sourced from PubChem (CID 22714858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).