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

C18H24N2O2S2 — CID 5297344

IUPAC1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol
SMILESOC(CSCCc1ccccn1)C(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
InChIKeyKBAUUQDVOZQIFT-UHFFFAOYSA-N
MW364.54 g/mol
LogP2.45
Rot. Bonds11

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

1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol (PubChem CID 5297344) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol.

Molecular Properties

Compound Name1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol
PubChem CID5297344
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol
SMILESOC(CSCCc1ccccn1)C(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
InChIKeyKBAUUQDVOZQIFT-UHFFFAOYSA-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 1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol?
The IUPAC name of 1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol (CID 5297344) is 1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol.
What is the SMILES notation for 1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol?
The canonical SMILES for 1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol is OC(CSCCc1ccccn1)C(O)CSCCc1ccccn1.
What is the InChIKey of 1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol?
The InChIKey is KBAUUQDVOZQIFT-UHFFFAOYSA-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.
What are the key properties of 1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol?
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 1,4-bis(2-pyridin-2-ylethylsulfanyl)butane-2,3-diol is sourced from PubChem (CID 5297344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).