1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole

C14H25N3S — CID 114117598

IUPAC1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESCCC(CC)(Cn1cncc1[C@@H]1CCCN1)SC
InChIInChI=1S/C14H25N3S/c1-4-14(5-2,18-3)10-17-11-15-9-13(17)12-7-6-8-16-12/h9,11-12,16H,4-8,10H2,1-3H3/t12-/m0/s1
InChIKeyVXIOGWODRWPVNY-LBPRGKRZSA-N
MW267.44 g/mol
LogP3.23
Rot. Bonds6

About 1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole

1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole (PubChem CID 114117598) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole.

Molecular Properties

Compound Name1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
PubChem CID114117598
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
SMILESCCC(CC)(Cn1cncc1[C@@H]1CCCN1)SC
InChIInChI=1S/C14H25N3S/c1-4-14(5-2,18-3)10-17-11-15-9-13(17)12-7-6-8-16-12/h9,11-12,16H,4-8,10H2,1-3H3/t12-/m0/s1
InChIKeyVXIOGWODRWPVNY-LBPRGKRZSA-N
XLogP3.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-5-pyrrolidin-2-ylimidazole
CID 66134082
1-(2-ethyl-2-methylsulfanylbutyl)-5-pyrrolidin-3-ylimidazole
CID 114117594
5-pyrrolidin-2-yl-1-(2,2,3,3-tetrafluoropropyl)imidazole
CID 106291736
N,N,2,2-tetramethyl-3-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]propan-1-amine
CID 104941646
1-(2-ethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943987
1-(2-methyl-3-methylsulfanylpropyl)-5-pyrrolidin-2-ylimidazole
CID 114706051
1-(2-methyl-3-methylsulfanylpropyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943113
1-(2-ethoxyethyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104941455
1-(2,3-dimethylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104943295
2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]acetamide
CID 104942020
1-(3-methyl-2-propan-2-ylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 102909128
1-(2-ethoxypropyl)-5-pyrrolidin-2-ylimidazole
CID 114707453

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The IUPAC name of 1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole (CID 114117598) is 1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole.
What is the SMILES notation for 1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The canonical SMILES for 1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole is CCC(CC)(Cn1cncc1[C@@H]1CCCN1)SC.
What is the InChIKey of 1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
The InChIKey is VXIOGWODRWPVNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N3S/c1-4-14(5-2,18-3)10-17-11-15-9-13(17)12-7-6-8-16-12/h9,11-12,16H,4-8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole?
1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole has a molecular weight of 267.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-methylsulfanylbutyl)-5-[(2S)-pyrrolidin-2-yl]imidazole is sourced from PubChem (CID 114117598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).