2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine

C18H24N2O2S3 — CID 56631475

IUPAC2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine
SMILESO=S(=O)(CCCCSc1ccccn1)CCCCSc1ccccn1
InChIInChI=1S/C18H24N2O2S3/c21-25(22,15-7-5-13-23-17-9-1-3-11-19-17)16-8-6-14-24-18-10-2-4-12-20-18/h1-4,9-12H,5-8,13-16H2
InChIKeyILKMNTZNBSGDFP-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.34
Rot. Bonds12

About 2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine

2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine (PubChem CID 56631475) has the molecular formula C18H24N2O2S3 and a molecular weight of 396.60 g/mol. Its IUPAC name is 2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine.

Molecular Properties

Compound Name2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine
PubChem CID56631475
Molecular FormulaC18H24N2O2S3
Molecular Weight396.60 g/mol
Exact Mass396.10
IUPAC Name2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine
SMILESO=S(=O)(CCCCSc1ccccn1)CCCCSc1ccccn1
InChIInChI=1S/C18H24N2O2S3/c21-25(22,15-7-5-13-23-17-9-1-3-11-19-17)16-8-6-14-24-18-10-2-4-12-20-18/h1-4,9-12H,5-8,13-16H2
InChIKeyILKMNTZNBSGDFP-UHFFFAOYSA-N
XLogP4.34
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butylsulfonylethylsulfanyl)pyridine
CID 45490179
6-pyridin-2-ylsulfanylhexan-1-amine
CID 15227692
2-[3-(3-pyridin-2-ylsulfanylpropylsulfinyl)propylsulfanyl]pyridine
CID 56616691
oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium
CID 175332241
2-[3-(3-pyridin-2-ylsulfanylpropoxy)propylsulfanyl]pyridine
CID 142063341
N-methyl-4-pyridin-2-ylsulfanylbutan-1-amine
CID 62578791
5-pyridin-2-ylsulfanylpentanenitrile
CID 19843929
N-(4-pyridin-2-ylsulfanylbutyl)benzamide
CID 67642549
2,2-dimethyl-5-pyridin-2-ylsulfanylpentanoic acid
CID 65259922
N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine
CID 62578353
2-[3-(2H-tetrazol-5-ylsulfanyl)propylsulfanyl]pyridine
CID 151884839
trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol
CID 19956986

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine?
The IUPAC name of 2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine (CID 56631475) is 2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine.
What is the SMILES notation for 2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine?
The canonical SMILES for 2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine is O=S(=O)(CCCCSc1ccccn1)CCCCSc1ccccn1.
What is the InChIKey of 2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine?
The InChIKey is ILKMNTZNBSGDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S3/c21-25(22,15-7-5-13-23-17-9-1-3-11-19-17)16-8-6-14-24-18-10-2-4-12-20-18/h1-4,9-12H,5-8,13-16H2.
What are the key properties of 2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine?
2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine has a molecular weight of 396.60 g/mol, XLogP of 4.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyridin-2-ylsulfanylbutylsulfonyl)butylsulfanyl]pyridine is sourced from PubChem (CID 56631475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).