2-(2-methylsulfanylethylsulfanylmethyl)pyridine

C9H13NS2 — CID 175223046

IUPAC2-(2-methylsulfanylethylsulfanylmethyl)pyridine
SMILESCSCCSCc1ccccn1
InChIInChI=1S/C9H13NS2/c1-11-6-7-12-8-9-4-2-3-5-10-9/h2-5H,6-8H2,1H3
InChIKeyPVWNLRDKYCMPMK-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.68
Rot. Bonds5

About 2-(2-methylsulfanylethylsulfanylmethyl)pyridine

2-(2-methylsulfanylethylsulfanylmethyl)pyridine (PubChem CID 175223046) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is 2-(2-methylsulfanylethylsulfanylmethyl)pyridine.

Molecular Properties

Compound Name2-(2-methylsulfanylethylsulfanylmethyl)pyridine
PubChem CID175223046
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Name2-(2-methylsulfanylethylsulfanylmethyl)pyridine
SMILESCSCCSCc1ccccn1
InChIInChI=1S/C9H13NS2/c1-11-6-7-12-8-9-4-2-3-5-10-9/h2-5H,6-8H2,1H3
InChIKeyPVWNLRDKYCMPMK-UHFFFAOYSA-N
XLogP2.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
2-[[2-[3-(2-methylsulfanylethylsulfanyl)propylsulfanyl]-1-pyridin-2-ylethyl]sulfanylmethyl]pyridine
CID 155673869
2-[[4-(pyridin-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]pyridine
CID 86021150
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
2-[(4-chlorophenyl)methylsulfanylmethyl]pyridine
CID 78836425
methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate
CID 10398724
5-methyl-3-(2-pyridin-2-ylethylsulfanylmethyl)-1,2-oxazole
CID 78860958
2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanylmethyl]pyridine
CID 13061964
N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 119503687
2-[2-methylsulfanylethyl(pyridin-2-ylmethyl)amino]ethanethiol
CID 102450368
2-[(1-propyltetrazol-5-yl)methylsulfanylmethyl]pyridine
CID 75446599

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethylsulfanylmethyl)pyridine?
The IUPAC name of 2-(2-methylsulfanylethylsulfanylmethyl)pyridine (CID 175223046) is 2-(2-methylsulfanylethylsulfanylmethyl)pyridine.
What is the SMILES notation for 2-(2-methylsulfanylethylsulfanylmethyl)pyridine?
The canonical SMILES for 2-(2-methylsulfanylethylsulfanylmethyl)pyridine is CSCCSCc1ccccn1.
What is the InChIKey of 2-(2-methylsulfanylethylsulfanylmethyl)pyridine?
The InChIKey is PVWNLRDKYCMPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2/c1-11-6-7-12-8-9-4-2-3-5-10-9/h2-5H,6-8H2,1H3.
What are the key properties of 2-(2-methylsulfanylethylsulfanylmethyl)pyridine?
2-(2-methylsulfanylethylsulfanylmethyl)pyridine has a molecular weight of 199.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethylsulfanylmethyl)pyridine is sourced from PubChem (CID 175223046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).