2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine

C12H22N2S — CID 115686344

IUPAC2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine
SMILESCCC(CC)(CNCc1cc[nH]c1)SC
InChIInChI=1S/C12H22N2S/c1-4-12(5-2,15-3)10-14-9-11-6-7-13-8-11/h6-8,13-14H,4-5,9-10H2,1-3H3
InChIKeyLKEJGEKVAPNGSG-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.03
Rot. Bonds7

About 2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine

2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine (PubChem CID 115686344) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine
PubChem CID115686344
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine
SMILESCCC(CC)(CNCc1cc[nH]c1)SC
InChIInChI=1S/C12H22N2S/c1-4-12(5-2,15-3)10-14-9-11-6-7-13-8-11/h6-8,13-14H,4-5,9-10H2,1-3H3
InChIKeyLKEJGEKVAPNGSG-UHFFFAOYSA-N
XLogP3.03
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine?
The IUPAC name of 2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine (CID 115686344) is 2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine.
What is the SMILES notation for 2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine?
The canonical SMILES for 2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine is CCC(CC)(CNCc1cc[nH]c1)SC.
What is the InChIKey of 2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine?
The InChIKey is LKEJGEKVAPNGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-4-12(5-2,15-3)10-14-9-11-6-7-13-8-11/h6-8,13-14H,4-5,9-10H2,1-3H3.
What are the key properties of 2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine?
2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine has a molecular weight of 226.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylsulfanyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 115686344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).