ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

C9H22O5S2 — CID 87528291

IUPACethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESCCS.CCS.O=C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H10O5.2C2H6S/c6-1-3(8)5(10)4(9)2-7;2*1-2-3/h1,3-5,7-10H,2H2;2*3H,2H2,1H3/t3-,4+,5+;;/m0../s1
InChIKeyLSVXZARGZIOYDS-GBQQWJQBSA-N
MW274.40 g/mol
LogP-0.87
Rot. Bonds4

About ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (PubChem CID 87528291) has the molecular formula C9H22O5S2 and a molecular weight of 274.40 g/mol. Its IUPAC name is ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Nameethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
PubChem CID87528291
Molecular FormulaC9H22O5S2
Molecular Weight274.40 g/mol
Exact Mass274.09
IUPAC Nameethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESCCS.CCS.O=C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H10O5.2C2H6S/c6-1-3(8)5(10)4(9)2-7;2*1-2-3/h1,3-5,7-10H,2H2;2*3H,2H2,1H3/t3-,4+,5+;;/m0../s1
InChIKeyLSVXZARGZIOYDS-GBQQWJQBSA-N
XLogP-0.87
TPSA97.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethanol;(2S,4R)-pentane-1,2,3,4,5-pentol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 88521604
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;bis((2R,3S,4R)-2,3,4,5-tetrahydroxypentanal)
CID 57347809
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987

Frequently Asked Questions

What is the IUPAC name of ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The IUPAC name of ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (CID 87528291) is ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is CCS.CCS.O=C[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The InChIKey is LSVXZARGZIOYDS-GBQQWJQBSA-N. The full InChI is InChI=1S/C5H10O5.2C2H6S/c6-1-3(8)5(10)4(9)2-7;2*1-2-3/h1,3-5,7-10H,2H2;2*3H,2H2,1H3/t3-,4+,5+;;/m0../s1.
What are the key properties of ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal has a molecular weight of 274.40 g/mol, XLogP of -0.87, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethiol;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 87528291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).