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

C10H22O4S2 — CID 25209258

IUPAC(2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol
SMILESCCSC(SCC)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O
InChIInChI=1S/C10H22O4S2/c1-4-15-10(16-5-2)9(14)8(13)7(12)6(3)11/h6-14H,4-5H2,1-3H3/t6-,7-,8+,9+/m0/s1
InChIKeyMKFOCLXLRFQETN-RBXMUDONSA-N
MW270.42 g/mol
LogP0.28
Rot. Bonds8

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

(2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol (PubChem CID 25209258) has the molecular formula C10H22O4S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is (2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol
PubChem CID25209258
Molecular FormulaC10H22O4S2
Molecular Weight270.42 g/mol
Exact Mass270.10
IUPAC Name(2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol
SMILESCCSC(SCC)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O
InChIInChI=1S/C10H22O4S2/c1-4-15-10(16-5-2)9(14)8(13)7(12)6(3)11/h6-14H,4-5H2,1-3H3/t6-,7-,8+,9+/m0/s1
InChIKeyMKFOCLXLRFQETN-RBXMUDONSA-N
XLogP0.28
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 50.28
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,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol (CID 25209258) is (2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol is CCSC(SCC)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O.
What is the InChIKey of (2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol?
The InChIKey is MKFOCLXLRFQETN-RBXMUDONSA-N. The full InChI is InChI=1S/C10H22O4S2/c1-4-15-10(16-5-2)9(14)8(13)7(12)6(3)11/h6-14H,4-5H2,1-3H3/t6-,7-,8+,9+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol?
(2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol has a molecular weight of 270.42 g/mol, XLogP of 0.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-1,1-bis(ethylsulfanyl)hexane-2,3,4,5-tetrol is sourced from PubChem (CID 25209258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).