2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine

C13H19N5S2 — CID 13061945

IUPAC2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine
SMILESCn1nnnc1SCCCCCCSc1ccccn1
InChIInChI=1S/C13H19N5S2/c1-18-13(15-16-17-18)20-11-7-3-2-6-10-19-12-8-4-5-9-14-12/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyJMKAHDNHZATRKO-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.05
Rot. Bonds9

About 2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine

2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine (PubChem CID 13061945) has the molecular formula C13H19N5S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine.

Molecular Properties

Compound Name2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine
PubChem CID13061945
Molecular FormulaC13H19N5S2
Molecular Weight309.46 g/mol
Exact Mass309.11
IUPAC Name2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine
SMILESCn1nnnc1SCCCCCCSc1ccccn1
InChIInChI=1S/C13H19N5S2/c1-18-13(15-16-17-18)20-11-7-3-2-6-10-19-12-8-4-5-9-14-12/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyJMKAHDNHZATRKO-UHFFFAOYSA-N
XLogP3.05
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanylmethyl]pyridine
CID 13061964
4-methyl-2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]pyrimidine
CID 13138450
4-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanyl]pyridine
CID 3061975
6-pyridin-2-ylsulfanylhexan-1-amine
CID 15227692
3-(1-methyltetrazol-5-yl)sulfanylpropan-1-ol
CID 43388613
4-(1-methyltetrazol-5-yl)sulfanyl-1-phenylbutan-1-one
CID 13091625
N-methyl-4-pyridin-2-ylsulfanylbutan-1-amine
CID 62578791
N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline
CID 62578977
6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one
CID 43794005
2-[3-(2H-tetrazol-5-ylsulfanyl)propylsulfanyl]pyridine
CID 151884839
3-(1-methyltetrazol-5-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 47024708
2-[3-(3-pyridin-2-ylsulfanylpropoxy)propylsulfanyl]pyridine
CID 142063341

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine?
The IUPAC name of 2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine (CID 13061945) is 2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine.
What is the SMILES notation for 2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine?
The canonical SMILES for 2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine is Cn1nnnc1SCCCCCCSc1ccccn1.
What is the InChIKey of 2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine?
The InChIKey is JMKAHDNHZATRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S2/c1-18-13(15-16-17-18)20-11-7-3-2-6-10-19-12-8-4-5-9-14-12/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of 2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine?
2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine has a molecular weight of 309.46 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methyltetrazol-5-yl)sulfanylhexylsulfanyl]pyridine is sourced from PubChem (CID 13061945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).