2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine

C12H21NS2 — CID 156706295

IUPAC2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine
SMILESCC(C)SCCSCCC1=NC=CCC1
InChIInChI=1S/C12H21NS2/c1-11(2)15-10-9-14-8-6-12-5-3-4-7-13-12/h4,7,11H,3,5-6,8-10H2,1-2H3
InChIKeyFPZNHLVODKAESQ-UHFFFAOYSA-N
MW243.44 g/mol
LogP4.00
Rot. Bonds7

About 2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine

2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine (PubChem CID 156706295) has the molecular formula C12H21NS2 and a molecular weight of 243.44 g/mol. Its IUPAC name is 2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine.

Molecular Properties

Compound Name2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine
PubChem CID156706295
Molecular FormulaC12H21NS2
Molecular Weight243.44 g/mol
Exact Mass243.11
IUPAC Name2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine
SMILESCC(C)SCCSCCC1=NC=CCC1
InChIInChI=1S/C12H21NS2/c1-11(2)15-10-9-14-8-6-12-5-3-4-7-13-12/h4,7,11H,3,5-6,8-10H2,1-2H3
InChIKeyFPZNHLVODKAESQ-UHFFFAOYSA-N
XLogP4.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.44
LogP ≤ 54.00
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-Propylsulfanyl-3,4-dihydropyridine
CID 91276382
3-ethyl-2H-1,4-thiazine;3-methylhexa-1,5-diene
CID 155726356
2-butyl-6-pentyl-6H-1,3-thiazine
CID 174574002

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine?
The IUPAC name of 2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine (CID 156706295) is 2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine.
What is the SMILES notation for 2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine?
The canonical SMILES for 2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine is CC(C)SCCSCCC1=NC=CCC1.
What is the InChIKey of 2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine?
The InChIKey is FPZNHLVODKAESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS2/c1-11(2)15-10-9-14-8-6-12-5-3-4-7-13-12/h4,7,11H,3,5-6,8-10H2,1-2H3.
What are the key properties of 2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine?
2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine has a molecular weight of 243.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-propan-2-ylsulfanylethylsulfanyl)ethyl]-3,4-dihydropyridine is sourced from PubChem (CID 156706295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).