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

C14H30O9S2 — CID 160702351

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

(2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal (PubChem CID 160702351) has the molecular formula C14H30O9S2 and a molecular weight of 406.52 g/mol. Its IUPAC name is (2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

• Compound Name: (2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
• PubChem CID: 160702351
• Molecular Formula: C14H30O9S2
• Molecular Weight: 406.52 g/mol
• Exact Mass: 406.13
• IUPAC Name: (2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal
• SMILES: CCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)CO.O=C[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: 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
• InChIKey: RQUADQJDUPZUKR-OOAZARDMSA-N
• XLogP: -2.85
• TPSA: 178.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	406.52
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal?

The IUPAC name of (2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal (CID 160702351) is (2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal.

What is the SMILES notation for (2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal?

The canonical SMILES for (2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,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,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal?

The InChIKey is RQUADQJDUPZUKR-OOAZARDMSA-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,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal?

(2R,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,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,3R,4S)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 160702351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).