2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine

C12H19NS — CID 58756663

IUPAC2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine
SMILESCC(C)(C)CSCCc1ccccn1
InChIInChI=1S/C12H19NS/c1-12(2,3)10-14-9-7-11-6-4-5-8-13-11/h4-6,8H,7,9-10H2,1-3H3
InChIKeyPCOQCQGXLAJUSH-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.40
Rot. Bonds4

About 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine

2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine (PubChem CID 58756663) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine
PubChem CID58756663
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine
SMILESCC(C)(C)CSCCc1ccccn1
InChIInChI=1S/C12H19NS/c1-12(2,3)10-14-9-7-11-6-4-5-8-13-11/h4-6,8H,7,9-10H2,1-3H3
InChIKeyPCOQCQGXLAJUSH-UHFFFAOYSA-N
XLogP3.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-(2-pyridin-2-ylethylsulfanyl)propanoic acid
CID 81223611
2-(2-hexylsulfanylethyl)pyridine
CID 95562090
2-(5,5-dimethylhexyl)pyridine
CID 151657269
2-methyl-3-(2-pyridin-2-ylethylsulfanyl)propan-1-amine
CID 66225834
2-(2,2-dimethylpropylsulfanyl)pyridine
CID 20674343
3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol
CID 79682874
2-methyl-4-pyridin-2-ylbutan-2-ol
CID 145217393
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]pyridine
CID 2172820
2-(2-fluoroethyl)pyridine
CID 23246235
5-methyl-3-(2-pyridin-2-ylethylsulfanylmethyl)-1,2-oxazole
CID 78860958
2-methyl-N-[[3-(2-pyridin-2-ylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347139
3-methyl-1-N-(2-pyridin-2-ylethyl)butane-1,3-diamine
CID 115200835

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine?
The IUPAC name of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine (CID 58756663) is 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine.
What is the SMILES notation for 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine?
The canonical SMILES for 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine is CC(C)(C)CSCCc1ccccn1.
What is the InChIKey of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine?
The InChIKey is PCOQCQGXLAJUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-12(2,3)10-14-9-7-11-6-4-5-8-13-11/h4-6,8H,7,9-10H2,1-3H3.
What are the key properties of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine?
2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine has a molecular weight of 209.36 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine is sourced from PubChem (CID 58756663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).