(2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal

C9H16O4S2 — CID 131856572

IUPAC(2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal
SMILESC[C@H](O)[C@](O)(C1SCCCS1)[C@@H](O)C=O
InChIInChI=1S/C9H16O4S2/c1-6(11)9(13,7(12)5-10)8-14-3-2-4-15-8/h5-8,11-13H,2-4H2,1H3/t6-,7-,9+/m0/s1
InChIKeyMZBMNEXZEWOOOI-ACLDMZEESA-N
MW252.36 g/mol
LogP-0.15
Rot. Bonds4

About (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal

(2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal (PubChem CID 131856572) has the molecular formula C9H16O4S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal.

Molecular Properties

Compound Name(2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal
PubChem CID131856572
Molecular FormulaC9H16O4S2
Molecular Weight252.36 g/mol
Exact Mass252.05
IUPAC Name(2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal
SMILESC[C@H](O)[C@](O)(C1SCCCS1)[C@@H](O)C=O
InChIInChI=1S/C9H16O4S2/c1-6(11)9(13,7(12)5-10)8-14-3-2-4-15-8/h5-8,11-13H,2-4H2,1H3/t6-,7-,9+/m0/s1
InChIKeyMZBMNEXZEWOOOI-ACLDMZEESA-N
XLogP-0.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal 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

(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal
CID 18631732
(2R,3S,4S)-2,3,4-trihydroxy-5-propylsulfanylpentanal
CID 88425041
(2R,3S,4S)-2,3,4-trihydroxy-5-(3-methylpentylsulfanyl)pentanal
CID 139654463
(2R,3S,4S)-5-(3,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal
CID 139654464
(2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentan-2-ylsulfanyl)pentanal
CID 139654465
(2R,3S,4S)-2,3,4-trihydroxy-5-(4-methylpentylsulfanyl)pentanal
CID 139654469
(2R,3S,4S)-5-(2,2-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal
CID 139654471
(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentylsulfanyl)pentanal
CID 139654472
(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylbutylsulfanyl)pentanal
CID 139654474
(2R,3S,4S)-2,3,4-trihydroxy-5-(3-methylpentan-2-ylsulfanyl)pentanal
CID 139654477
(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpentan-2-ylsulfanyl)pentanal
CID 139654478
(2R,3S,4S)-5-(2,3-dimethylbutylsulfanyl)-2,3,4-trihydroxypentanal
CID 139654481

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal?
The IUPAC name of (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal (CID 131856572) is (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal.
What is the SMILES notation for (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal?
The canonical SMILES for (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal is C[C@H](O)[C@](O)(C1SCCCS1)[C@@H](O)C=O.
What is the InChIKey of (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal?
The InChIKey is MZBMNEXZEWOOOI-ACLDMZEESA-N. The full InChI is InChI=1S/C9H16O4S2/c1-6(11)9(13,7(12)5-10)8-14-3-2-4-15-8/h5-8,11-13H,2-4H2,1H3/t6-,7-,9+/m0/s1.
What are the key properties of (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal?
(2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal has a molecular weight of 252.36 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal is sourced from PubChem (CID 131856572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).