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

C14H28O8S2 — CID 159817533

IUPAC(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal
SMILESC[C@H](O)[C@H](O)[C@@H](O)C=O.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1SCCCS1
InChIInChI=1S/C9H18O4S2.C5H10O4/c1-5(10)6(11)7(12)8(13)9-14-3-2-4-15-9;1-3(7)5(9)4(8)2-6/h5-13H,2-4H2,1H3;2-5,7-9H,1H3/t5-,6-,7+,8+;3-,4-,5-/m00/s1
InChIKeyNLUOGQPLTFVXNH-MJVUAAFRSA-N
MW388.50 g/mol
LogP-2.07
Rot. Bonds7

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

(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal (PubChem CID 159817533) has the molecular formula C14H28O8S2 and a molecular weight of 388.50 g/mol. Its IUPAC name is (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal.

Molecular Properties

Compound Name(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal
PubChem CID159817533
Molecular FormulaC14H28O8S2
Molecular Weight388.50 g/mol
Exact Mass388.12
IUPAC Name(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal
SMILESC[C@H](O)[C@H](O)[C@@H](O)C=O.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1SCCCS1
InChIInChI=1S/C9H18O4S2.C5H10O4/c1-5(10)6(11)7(12)8(13)9-14-3-2-4-15-9;1-3(7)5(9)4(8)2-6/h5-13H,2-4H2,1H3;2-5,7-9H,1H3/t5-,6-,7+,8+;3-,4-,5-/m00/s1
InChIKeyNLUOGQPLTFVXNH-MJVUAAFRSA-N
XLogP-2.07
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 5-2.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 88425041
(3R,4S,5S,6R)-6-(hydroxymethyl)thiane-2,3,4,5-tetrol;(2R,3R,4S,5R)-2,3,4,6-tetrahydroxy-5-sulfanylhexanal
CID 159598536
(2R,3S,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 160702350
(2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 160702351
(2S,3S,4R)-5-ethylsulfanylhexane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal
CID 161634560
(2S,3S,4R)-5-ethylsulfanylhexane-2,3,4-triol;(2R,3S,4S)-2,3,4-trihydroxypentanal
CID 162131152
Ethylsulfanylethane;2,3,4,5-tetrahydroxyhexanal
CID 174813976
(3S,4R)-5-(1,3-dithian-2-yl)-1,3,4-trihydroxypentan-2-one
CID 11010461
(2R,3S,4R)-5,5-bis(ethylsulfanyl)-2,3,4-trihydroxypentanoic acid
CID 16638221
(2R,3R,4S)-3-(1,3-dithian-2-yl)-2,3,4-trihydroxypentanal
CID 131856572

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal?
The IUPAC name of (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) is (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal.
What is the SMILES notation for (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal?
The canonical SMILES for (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal is C[C@H](O)[C@H](O)[C@@H](O)C=O.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C1SCCCS1.
What is the InChIKey of (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal?
The InChIKey is NLUOGQPLTFVXNH-MJVUAAFRSA-N. The full InChI is InChI=1S/C9H18O4S2.C5H10O4/c1-5(10)6(11)7(12)8(13)9-14-3-2-4-15-9;1-3(7)5(9)4(8)2-6/h5-13H,2-4H2,1H3;2-5,7-9H,1H3/t5-,6-,7+,8+;3-,4-,5-/m00/s1.
What are the key properties of (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal?
(1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal has a molecular weight of 388.50 g/mol, XLogP of -2.07, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-1-(1,3-dithian-2-yl)pentane-1,2,3,4-tetrol;(2R,3S,4S)-2,3,4-trihydroxypentanal is sourced from PubChem (CID 159817533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).