bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol

C10H26O9S — CID 161456248

IUPACbis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
SMILESCC(O)S.OC[C@@H](O)[C@H](O)CO.OC[C@@H](O)[C@H](O)CO
InChIInChI=1S/2C4H10O4.C2H6OS/c2*5-1-3(7)4(8)2-6;1-2(3)4/h2*3-8H,1-2H2;2-4H,1H3/t2*3-,4-;/m11./s1
InChIKeyWBEOTWUQRGXWAY-VFWVSJHYSA-N
MW322.38 g/mol
LogP-4.36
Rot. Bonds6

About bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol

bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol (PubChem CID 161456248) has the molecular formula C10H26O9S and a molecular weight of 322.38 g/mol. Its IUPAC name is bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol.

Molecular Properties

Compound Namebis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
PubChem CID161456248
Molecular FormulaC10H26O9S
Molecular Weight322.38 g/mol
Exact Mass322.13
IUPAC Namebis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
SMILESCC(O)S.OC[C@@H](O)[C@H](O)CO.OC[C@@H](O)[C@H](O)CO
InChIInChI=1S/2C4H10O4.C2H6OS/c2*5-1-3(7)4(8)2-6;1-2(3)4/h2*3-8H,1-2H2;2-4H,1H3/t2*3-,4-;/m11./s1
InChIKeyWBEOTWUQRGXWAY-VFWVSJHYSA-N
XLogP-4.36
TPSA182.07 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.38
LogP ≤ 5-4.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol 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

Thiothreitol
CID 10606808
Thioerythritol
CID 10773044
Dithiobisthreitol
CID 87535076
Thioglycerol.glycerol
CID 129822205
1,4-Dimercaptothreitol
CID 141050867
(2R,3S)-4-sulfanyl-4-sulfanyloxybutane-1,2,3-triol
CID 18660649
Propane-1,2,3-triol;3-sulfanylpropane-1,2-diol
CID 19374257
Propane-1,2,3-triol;1-sulfanylethanol
CID 19860285
3-Sulfanylbutane-1,2,4-triol
CID 57123925
1-Sulfanylpentane-1,2,3,4-tetrol
CID 89363929
(3R)-3-sulfanylbutane-1,2,4-triol
CID 118670117
(2R,3R)-1-[[(2R,3R)-1,2,3,4-tetrahydroxybutyl]disulfanyl]butane-1,2,3,4-tetrol
CID 140248432

Frequently Asked Questions

What is the IUPAC name of bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol?
The IUPAC name of bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol (CID 161456248) is bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol.
What is the SMILES notation for bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol?
The canonical SMILES for bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol is CC(O)S.OC[C@@H](O)[C@H](O)CO.OC[C@@H](O)[C@H](O)CO.
What is the InChIKey of bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol?
The InChIKey is WBEOTWUQRGXWAY-VFWVSJHYSA-N. The full InChI is InChI=1S/2C4H10O4.C2H6OS/c2*5-1-3(7)4(8)2-6;1-2(3)4/h2*3-8H,1-2H2;2-4H,1H3/t2*3-,4-;/m11./s1.
What are the key properties of bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol?
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol has a molecular weight of 322.38 g/mol, XLogP of -4.36, 6 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol is sourced from PubChem (CID 161456248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).