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

C9H20O4S2 — CID 6710816

IUPAC(2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol
SMILESCCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H20O4S2/c1-3-14-9(15-4-2)8(13)7(12)6(11)5-10/h6-13H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyIZQLWYVNJTUXNP-GJMOJQLCSA-N
MW256.39 g/mol
LogP-0.11
Rot. Bonds8

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

(2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol (PubChem CID 6710816) has the molecular formula C9H20O4S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol
PubChem CID6710816
Molecular FormulaC9H20O4S2
Molecular Weight256.39 g/mol
Exact Mass256.08
IUPAC Name(2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol
SMILESCCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C9H20O4S2/c1-3-14-9(15-4-2)8(13)7(12)6(11)5-10/h6-13H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyIZQLWYVNJTUXNP-GJMOJQLCSA-N
XLogP-0.11
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol (CID 6710816) is (2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol is CCSC(SCC)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol?
The InChIKey is IZQLWYVNJTUXNP-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H20O4S2/c1-3-14-9(15-4-2)8(13)7(12)6(11)5-10/h6-13H,3-5H2,1-2H3/t6-,7+,8-/m1/s1.
What are the key properties of (2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol?
(2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol has a molecular weight of 256.39 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-5,5-bis(ethylsulfanyl)pentane-1,2,3,4-tetrol is sourced from PubChem (CID 6710816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).