2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid

C6H12O4S2 — CID 173461199

IUPAC2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid
SMILESO=C(O)CSC(O)(O)CCCS
InChIInChI=1S/C6H12O4S2/c7-5(8)4-12-6(9,10)2-1-3-11/h9-11H,1-4H2,(H,7,8)
InChIKeyALAUUVLDHSKYON-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.15
Rot. Bonds6

About 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid

2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid (PubChem CID 173461199) has the molecular formula C6H12O4S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid
PubChem CID173461199
Molecular FormulaC6H12O4S2
Molecular Weight212.29 g/mol
Exact Mass212.02
IUPAC Name2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid
SMILESO=C(O)CSC(O)(O)CCCS
InChIInChI=1S/C6H12O4S2/c7-5(8)4-12-6(9,10)2-1-3-11/h9-11H,1-4H2,(H,7,8)
InChIKeyALAUUVLDHSKYON-UHFFFAOYSA-N
XLogP0.15
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

gold;4-sulfanylbutanoic acid
CID 146171695
2-hydroxy-2,2-bis(2-sulfanylethylsulfanyl)acetic acid
CID 22714858
33-sulfanyltritriacontanoic acid
CID 87682826
2,2-bis(4-sulfanylbutyl)hexanedioic acid
CID 20559940
1,15-bis(sulfanyl)-4,4,12,12-tetrakis(3-sulfanylpropyl)pentadecane-5,11-dione
CID 167568027
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-sulfanylbutanoic acid)
CID 161209381
2,2-bis(10-sulfanyldecyl)hexanedioic acid
CID 20559919
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306
CID 126646561
CID 126646561
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(11-sulfanylundecanoic acid)
CID 173129717
2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid
CID 88509977
2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid
CID 2796613

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid?
The IUPAC name of 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid (CID 173461199) is 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid.
What is the SMILES notation for 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid?
The canonical SMILES for 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid is O=C(O)CSC(O)(O)CCCS.
What is the InChIKey of 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid?
The InChIKey is ALAUUVLDHSKYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S2/c7-5(8)4-12-6(9,10)2-1-3-11/h9-11H,1-4H2,(H,7,8).
What are the key properties of 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid?
2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid has a molecular weight of 212.29 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxy-4-sulfanylbutyl)sulfanylacetic acid is sourced from PubChem (CID 173461199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).