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

C17H20O4S2 — CID 21139961

IUPAC(2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H20O4S2/c18-11-14(19)15(20)16(21)17(22-12-7-3-1-4-8-12)23-13-9-5-2-6-10-13/h1-10,14-21H,11H2/t14-,15-,16-/m1/s1
InChIKeyKSOONRGIPJUSRL-BZUAXINKSA-N
MW352.48 g/mol
LogP1.97
Rot. Bonds8

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

(2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol (PubChem CID 21139961) has the molecular formula C17H20O4S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol
PubChem CID21139961
Molecular FormulaC17H20O4S2
Molecular Weight352.48 g/mol
Exact Mass352.08
IUPAC Name(2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@@H](O)[C@@H](O)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H20O4S2/c18-11-14(19)15(20)16(21)17(22-12-7-3-1-4-8-12)23-13-9-5-2-6-10-13/h1-10,14-21H,11H2/t14-,15-,16-/m1/s1
InChIKeyKSOONRGIPJUSRL-BZUAXINKSA-N
XLogP1.97
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.97
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,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol (CID 21139961) is (2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol is OC[C@@H](O)[C@@H](O)[C@@H](O)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol?
The InChIKey is KSOONRGIPJUSRL-BZUAXINKSA-N. The full InChI is InChI=1S/C17H20O4S2/c18-11-14(19)15(20)16(21)17(22-12-7-3-1-4-8-12)23-13-9-5-2-6-10-13/h1-10,14-21H,11H2/t14-,15-,16-/m1/s1.
What are the key properties of (2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol?
(2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol has a molecular weight of 352.48 g/mol, XLogP of 1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-5,5-bis(phenylsulfanyl)pentane-1,2,3,4-tetrol is sourced from PubChem (CID 21139961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).