(3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one

C10H20O5S2 — CID 131857592

IUPAC(3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one
SMILESCCSC(SCC)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H20O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-8,10-14H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyBOMVEBULNJHXHE-PRJMDXOYSA-N
MW284.40 g/mol
LogP-0.54
Rot. Bonds9

About (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one

(3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one (PubChem CID 131857592) has the molecular formula C10H20O5S2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one
PubChem CID131857592
Molecular FormulaC10H20O5S2
Molecular Weight284.40 g/mol
Exact Mass284.08
IUPAC Name(3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one
SMILESCCSC(SCC)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C10H20O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-8,10-14H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyBOMVEBULNJHXHE-PRJMDXOYSA-N
XLogP-0.54
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one with MolForge

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Related Compounds

2-S-ethyl-2-thio-d-glucose
CID 129653074
6-S-acetyl-6-thiogalactose
CID 129669299
(3S,4R)-1,3,4-trihydroxy-6-methylsulfanylhexan-2-one
CID 135080892
S-methyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methylsulfanylhexanethioate
CID 53724850
(4R,5R,6R)-4,5,6,7-tetrahydroxy-1-methylsulfanylheptan-3-one
CID 87772926
(4S,5S)-1-[ethyl(dihydroxy)-lambda4-sulfanyl]-1-ethylperoxysulfanyl-4,5-dihydroxyhexane-2,3-dione
CID 123723146
S-octyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141127951
S-(2-hydroxypropyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141165883
S-propan-2-yl (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141188751
S-ethyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate
CID 141247628
1-[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxythian-2-yl]ethanone
CID 150398728
(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal
CID 159817533

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one?
The IUPAC name of (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one (CID 131857592) is (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one is CCSC(SCC)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one?
The InChIKey is BOMVEBULNJHXHE-PRJMDXOYSA-N. The full InChI is InChI=1S/C10H20O5S2/c1-3-16-10(17-4-2)9(15)8(14)7(13)6(12)5-11/h6-8,10-14H,3-5H2,1-2H3/t6-,7-,8+/m1/s1.
What are the key properties of (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one?
(3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one has a molecular weight of 284.40 g/mol, XLogP of -0.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-1,1-bis(ethylsulfanyl)-3,4,5,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 131857592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).