S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate

C14H28O6S — CID 141127951

IUPACS-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
SMILESCCCCCCCCSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-21-14(20)13(19)12(18)11(17)10(16)9-15/h10-13,15-19H,2-9H2,1H3/t10-,11-,12+,13-/m1/s1
InChIKeyALKVLGGVFAYBNX-FVCCEPFGSA-N
MW324.44 g/mol
LogP0.04
Rot. Bonds12

About S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate

S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate (PubChem CID 141127951) has the molecular formula C14H28O6S and a molecular weight of 324.44 g/mol. Its IUPAC name is S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate.

Molecular Properties

Compound NameS-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
PubChem CID141127951
Molecular FormulaC14H28O6S
Molecular Weight324.44 g/mol
Exact Mass324.16
IUPAC NameS-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
SMILESCCCCCCCCSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-21-14(20)13(19)12(18)11(17)10(16)9-15/h10-13,15-19H,2-9H2,1H3/t10-,11-,12+,13-/m1/s1
InChIKeyALKVLGGVFAYBNX-FVCCEPFGSA-N
XLogP0.04
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 50.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate 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

Thiodigalactose
CID 53787289
2-S-ethyl-2-thio-d-glucose
CID 129653074
(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-one
CID 42627095
(4S,5R,6R)-2,4,5,6,7-pentahydroxy-1-methylsulfinylheptan-3-one
CID 53747321
6-S-acetyl-6-thiogalactose
CID 129669299
Mercaptobutyl glucos
CID 129823626
S-methyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methylsulfanylhexanethioate
CID 53724850
S-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 53787288
3,4,5-Trihydroxy-6-(hydroxymethyl)thian-2-one
CID 74829137
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal
CID 87186992
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propan-2-ylsulfanyloxyhexanal
CID 87648368
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]sulfinylhexan-1-one
CID 87663606

Frequently Asked Questions

What is the IUPAC name of S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The IUPAC name of S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate (CID 141127951) is S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate.
What is the SMILES notation for S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The canonical SMILES for S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate is CCCCCCCCSC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
The InChIKey is ALKVLGGVFAYBNX-FVCCEPFGSA-N. The full InChI is InChI=1S/C14H28O6S/c1-2-3-4-5-6-7-8-21-14(20)13(19)12(18)11(17)10(16)9-15/h10-13,15-19H,2-9H2,1H3/t10-,11-,12+,13-/m1/s1.
What are the key properties of S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate?
S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate has a molecular weight of 324.44 g/mol, XLogP of 0.04, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate is sourced from PubChem (CID 141127951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).