(2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol

C20H26O5S2 — CID 2825895

IUPAC(2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C20H26O5S2/c21-11-16(22)17(23)18(24)19(25)20(26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-25H,11-13H2/t16-,17+,18+,19-/m1/s1
InChIKeyXYJQPBTZELOVDP-YDZRNGNQSA-N
MW410.56 g/mol
LogP1.62
Rot. Bonds11

About (2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol

(2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol (PubChem CID 2825895) has the molecular formula C20H26O5S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol
PubChem CID2825895
Molecular FormulaC20H26O5S2
Molecular Weight410.56 g/mol
Exact Mass410.12
IUPAC Name(2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C20H26O5S2/c21-11-16(22)17(23)18(24)19(25)20(26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-25H,11-13H2/t16-,17+,18+,19-/m1/s1
InChIKeyXYJQPBTZELOVDP-YDZRNGNQSA-N
XLogP1.62
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol (CID 2825895) is (2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol is OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of (2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol?
The InChIKey is XYJQPBTZELOVDP-YDZRNGNQSA-N. The full InChI is InChI=1S/C20H26O5S2/c21-11-16(22)17(23)18(24)19(25)20(26-12-14-7-3-1-4-8-14)27-13-15-9-5-2-6-10-15/h1-10,16-25H,11-13H2/t16-,17+,18+,19-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol?
(2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol has a molecular weight of 410.56 g/mol, XLogP of 1.62, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-6,6-bis(benzylsulfanyl)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 2825895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).