(2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol

C18H24N2O2S2 — CID 7304939

IUPAC(2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol
SMILESO[C@H](CSCCc1ccccn1)[C@@H](O)CSCCc1ccccn1
InChIInChI=1S/C18H24N2O2S2/c21-17(13-23-11-7-15-5-1-3-9-19-15)18(22)14-24-12-8-16-6-2-4-10-20-16/h1-6,9-10,17-18,21-22H,7-8,11-14H2/t17-,18+
InChIKeyKBAUUQDVOZQIFT-HDICACEKSA-N
MW364.54 g/mol
LogP2.45
Rot. Bonds11

About (2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol

(2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol (PubChem CID 7304939) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is (2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol.

Molecular Properties

Compound Name(2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol
PubChem CID7304939
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name(2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol
SMILESO[C@H](CSCCc1ccccn1)[C@@H](O)CSCCc1ccccn1
InChIInChI=1S/C18H24N2O2S2/c21-17(13-23-11-7-15-5-1-3-9-19-15)18(22)14-24-12-8-16-6-2-4-10-20-16/h1-6,9-10,17-18,21-22H,7-8,11-14H2/t17-,18+
InChIKeyKBAUUQDVOZQIFT-HDICACEKSA-N
XLogP2.45
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol?
The IUPAC name of (2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol (CID 7304939) is (2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol.
What is the SMILES notation for (2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol?
The canonical SMILES for (2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol is O[C@H](CSCCc1ccccn1)[C@@H](O)CSCCc1ccccn1.
What is the InChIKey of (2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol?
The InChIKey is KBAUUQDVOZQIFT-HDICACEKSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c21-17(13-23-11-7-15-5-1-3-9-19-15)18(22)14-24-12-8-16-6-2-4-10-20-16/h1-6,9-10,17-18,21-22H,7-8,11-14H2/t17-,18+.
What are the key properties of (2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol?
(2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol has a molecular weight of 364.54 g/mol, XLogP of 2.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol is sourced from PubChem (CID 7304939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).