2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine

C24H26N2O2S3 — CID 123583653

IUPAC2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine
SMILESSOC(c1ccc(-c2ccc(C(OSS)C3CCCCC3)nc2)cc1)c1ccccn1
InChIInChI=1S/C24H26N2O2S3/c29-27-23(21-8-4-5-15-25-21)19-11-9-17(10-12-19)20-13-14-22(26-16-20)24(28-31-30)18-6-2-1-3-7-18/h4-5,8-16,18,23-24,29-30H,1-3,6-7H2
InChIKeyVQVPCBBYPDHTOY-UHFFFAOYSA-N
MW470.69 g/mol
LogP7.23
Rot. Bonds8

About 2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine

2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine (PubChem CID 123583653) has the molecular formula C24H26N2O2S3 and a molecular weight of 470.69 g/mol. Its IUPAC name is 2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine
PubChem CID123583653
Molecular FormulaC24H26N2O2S3
Molecular Weight470.69 g/mol
Exact Mass470.12
IUPAC Name2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine
SMILESSOC(c1ccc(-c2ccc(C(OSS)C3CCCCC3)nc2)cc1)c1ccccn1
InChIInChI=1S/C24H26N2O2S3/c29-27-23(21-8-4-5-15-25-21)19-11-9-17(10-12-19)20-13-14-22(26-16-20)24(28-31-30)18-6-2-1-3-7-18/h4-5,8-16,18,23-24,29-30H,1-3,6-7H2
InChIKeyVQVPCBBYPDHTOY-UHFFFAOYSA-N
XLogP7.23
TPSA44.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine?
The IUPAC name of 2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine (CID 123583653) is 2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine.
What is the SMILES notation for 2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine?
The canonical SMILES for 2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine is SOC(c1ccc(-c2ccc(C(OSS)C3CCCCC3)nc2)cc1)c1ccccn1.
What is the InChIKey of 2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine?
The InChIKey is VQVPCBBYPDHTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S3/c29-27-23(21-8-4-5-15-25-21)19-11-9-17(10-12-19)20-13-14-22(26-16-20)24(28-31-30)18-6-2-1-3-7-18/h4-5,8-16,18,23-24,29-30H,1-3,6-7H2.
What are the key properties of 2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine?
2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine has a molecular weight of 470.69 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(disulfanyloxy)methyl]-5-[4-[pyridin-2-yl(sulfanyloxy)methyl]phenyl]pyridine is sourced from PubChem (CID 123583653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).