(2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal

C14H30O9S2 — CID 160702350

IUPAC(2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESCCSC(SCC)[C@@H](O)[C@@H](O)[C@H](O)CO.O=C[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H20O4S2.C5H10O5/c1-3-14-9(15-4-2)8(13)7(12)6(11)5-10;6-1-3(8)5(10)4(9)2-7/h6-13H,3-5H2,1-2H3;1,3-5,7-10H,2H2/t6-,7+,8+;3-,4-,5-/m11/s1
InChIKeyRQUADQJDUPZUKR-FLSCHYDKSA-N
MW406.52 g/mol
LogP-2.85
Rot. Bonds12

About (2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal

(2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal (PubChem CID 160702350) has the molecular formula C14H30O9S2 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Name(2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal
PubChem CID160702350
Molecular FormulaC14H30O9S2
Molecular Weight406.52 g/mol
Exact Mass406.13
IUPAC Name(2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESCCSC(SCC)[C@@H](O)[C@@H](O)[C@H](O)CO.O=C[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H20O4S2.C5H10O5/c1-3-14-9(15-4-2)8(13)7(12)6(11)5-10;6-1-3(8)5(10)4(9)2-7/h6-13H,3-5H2,1-2H3;1,3-5,7-10H,2H2/t6-,7+,8+;3-,4-,5-/m11/s1
InChIKeyRQUADQJDUPZUKR-FLSCHYDKSA-N
XLogP-2.85
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500406.52
LogP ≤ 5-2.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-S-ethyl-5-thioribose
CID 171265
4-Thioxylobiose
CID 5492539
5-(Methylthio) ribose
CID 88438035
2-S-ethyl-2-thio-d-glucose
CID 129653074
6-S-acetyl-6-thiogalactose
CID 129669299
(2R,3S,4S)-2,3,4-trihydroxy-5-(2-methylpropylsulfanyl)pentanal
CID 18631732
(2R,3R,4R)-3,4,5-trihydroxy-2-(2-methylsulfanylethoxy)pentanal
CID 87415785
ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87528291
(2R,3R,4R)-3,4,5-trihydroxy-2-(1-methylsulfanylethoxy)pentanal
CID 87772924
(2R,3S,4S)-2,3,4-trihydroxy-5-(1-hydroxyethylsulfanyl)pentanal
CID 88389589
(2R,3S,4S)-2,3,4-trihydroxy-5-propylsulfanylpentanal
CID 88425041
(2R,3R,4R)-3,4,5-trihydroxy-2-propan-2-ylsulfanyloxypentanal
CID 88471614

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The IUPAC name of (2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal (CID 160702350) is (2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for (2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for (2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal is CCSC(SCC)[C@@H](O)[C@@H](O)[C@H](O)CO.O=C[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The InChIKey is RQUADQJDUPZUKR-FLSCHYDKSA-N. The full InChI is InChI=1S/C9H20O4S2.C5H10O5/c1-3-14-9(15-4-2)8(13)7(12)6(11)5-10;6-1-3(8)5(10)4(9)2-7/h6-13H,3-5H2,1-2H3;1,3-5,7-10H,2H2/t6-,7+,8+;3-,4-,5-/m11/s1.
What are the key properties of (2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal?
(2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal has a molecular weight of 406.52 g/mol, XLogP of -2.85, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 160702350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).