2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate

C6H12O3S3 — CID 174834058

IUPAC2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate
SMILESO=C(CC(O)S)OCC(S)CS
InChIInChI=1S/C6H12O3S3/c7-5(1-6(8)12)9-2-4(11)3-10/h4,6,8,10-12H,1-3H2
InChIKeyWSFACQAPLHRIOP-UHFFFAOYSA-N
MW228.36 g/mol
LogP0.40
Rot. Bonds5

About 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate

2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate (PubChem CID 174834058) has the molecular formula C6H12O3S3 and a molecular weight of 228.36 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate.

Molecular Properties

Compound Name2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate
PubChem CID174834058
Molecular FormulaC6H12O3S3
Molecular Weight228.36 g/mol
Exact Mass227.99
IUPAC Name2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate
SMILESO=C(CC(O)S)OCC(S)CS
InChIInChI=1S/C6H12O3S3/c7-5(1-6(8)12)9-2-4(11)3-10/h4,6,8,10-12H,1-3H2
InChIKeyWSFACQAPLHRIOP-UHFFFAOYSA-N
XLogP0.40
TPSA46.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 50.40
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'}

Analyze 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate 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

2,3-bis(sulfanyl)propyl 2-methylprop-2-enoate
CID 54337333
(2-hydroxy-2-sulfanylethyl) propanoate
CID 87972753
methyl 3,4-bis(sulfanyl)butanoate
CID 91340238
3-[2,3-bis(sulfanyl)propoxy]propane-1,2-dithiol
CID 20502926
2-hydroxypropyl 3-sulfanylpropanoate
CID 87339203
1-O-[[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[6-[2,3-bis(sulfanyl)propoxy]-6-oxohexanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl] 6-O-[2,3-bis(sulfanyl)propyl] hexanedioate
CID 90442638
bis[(2S)-2-amino-3-sulfanylpropanoyl] 2-hydroxybutanedioate
CID 88715639
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
CID 21118791
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
CID 90266289
2,3-bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate;methyl 3-sulfanylpropanoate
CID 157202459
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate?
The IUPAC name of 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate (CID 174834058) is 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate.
What is the SMILES notation for 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate?
The canonical SMILES for 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate is O=C(CC(O)S)OCC(S)CS.
What is the InChIKey of 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate?
The InChIKey is WSFACQAPLHRIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S3/c7-5(1-6(8)12)9-2-4(11)3-10/h4,6,8,10-12H,1-3H2.
What are the key properties of 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate?
2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate has a molecular weight of 228.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)propyl 3-hydroxy-3-sulfanylpropanoate is sourced from PubChem (CID 174834058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).