2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

C9H19ClN2OS — CID 86814757

IUPAC2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCSCC1CCCN1C(=O)C(C)N.Cl
InChIInChI=1S/C9H18N2OS.ClH/c1-7(10)9(12)11-5-3-4-8(11)6-13-2;/h7-8H,3-6,10H2,1-2H3;1H
InChIKeyZMUFHNPDKCHFDW-UHFFFAOYSA-N
MW238.78 g/mol
LogP1.11
Rot. Bonds3

About 2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 86814757) has the molecular formula C9H19ClN2OS and a molecular weight of 238.78 g/mol. Its IUPAC name is 2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID86814757
Molecular FormulaC9H19ClN2OS
Molecular Weight238.78 g/mol
Exact Mass238.09
IUPAC Name2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCSCC1CCCN1C(=O)C(C)N.Cl
InChIInChI=1S/C9H18N2OS.ClH/c1-7(10)9(12)11-5-3-4-8(11)6-13-2;/h7-8H,3-6,10H2,1-2H3;1H
InChIKeyZMUFHNPDKCHFDW-UHFFFAOYSA-N
XLogP1.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.78
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99703865
(2R)-2-amino-1-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99703866
N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]acetamide
CID 66567586
2-[1-[(2S)-2-aminopropanoyl]piperidin-2-yl]acetamide;hydrochloride
CID 119307888
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119631035
(2S)-2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119288459
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469
2-amino-1-(2-cyclopropylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 130978633
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 58333551
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 28706895
(2S)-2-amino-1-(2-cyclopentylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119300932
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 86814757) is 2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is CSCC1CCCN1C(=O)C(C)N.Cl.
What is the InChIKey of 2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is ZMUFHNPDKCHFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS.ClH/c1-7(10)9(12)11-5-3-4-8(11)6-13-2;/h7-8H,3-6,10H2,1-2H3;1H.
What are the key properties of 2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 238.78 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(methylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 86814757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).