2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine

C13H27NOS — CID 156515258

IUPAC2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine
SMILESCOCCSCCC(C)C1NCCCC1C
InChIInChI=1S/C13H27NOS/c1-11-5-4-7-14-13(11)12(2)6-9-16-10-8-15-3/h11-14H,4-10H2,1-3H3
InChIKeyGOUHCBYUJGLQCI-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.78
Rot. Bonds7

About 2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine

2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine (PubChem CID 156515258) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine.

Molecular Properties

Compound Name2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine
PubChem CID156515258
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine
SMILESCOCCSCCC(C)C1NCCCC1C
InChIInChI=1S/C13H27NOS/c1-11-5-4-7-14-13(11)12(2)6-9-16-10-8-15-3/h11-14H,4-10H2,1-3H3
InChIKeyGOUHCBYUJGLQCI-UHFFFAOYSA-N
XLogP2.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine?
The IUPAC name of 2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine (CID 156515258) is 2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine.
What is the SMILES notation for 2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine?
The canonical SMILES for 2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine is COCCSCCC(C)C1NCCCC1C.
What is the InChIKey of 2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine?
The InChIKey is GOUHCBYUJGLQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-11-5-4-7-14-13(11)12(2)6-9-16-10-8-15-3/h11-14H,4-10H2,1-3H3.
What are the key properties of 2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine?
2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine has a molecular weight of 245.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethylsulfanyl)butan-2-yl]-3-methylpiperidine is sourced from PubChem (CID 156515258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).