[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone

C14H20N2OS — CID 124689277

IUPAC[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
SMILESCSCc1ccc(C(=O)N2CCC[C@H]2CN)cc1
InChIInChI=1S/C14H20N2OS/c1-18-10-11-4-6-12(7-5-11)14(17)16-8-2-3-13(16)9-15/h4-7,13H,2-3,8-10,15H2,1H3/t13-/m0/s1
InChIKeyHVILAAGVNGDMDU-ZDUSSCGKSA-N
MW264.39 g/mol
LogP2.11
Rot. Bonds4

About [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone

[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone (PubChem CID 124689277) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
PubChem CID124689277
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
SMILESCSCc1ccc(C(=O)N2CCC[C@H]2CN)cc1
InChIInChI=1S/C14H20N2OS/c1-18-10-11-4-6-12(7-5-11)14(17)16-8-2-3-13(16)9-15/h4-7,13H,2-3,8-10,15H2,1H3/t13-/m0/s1
InChIKeyHVILAAGVNGDMDU-ZDUSSCGKSA-N
XLogP2.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119634437
(2R)-1-[4-(methylsulfanylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 78922083
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
CID 119633327
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
[4-(aminomethyl)phenyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 55029111
[2-(aminomethyl)piperidin-1-yl]-(4-aminophenyl)methanone
CID 122080310
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methanone
CID 124694666
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
1-[[4-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 124595392

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone (CID 124689277) is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone is CSCc1ccc(C(=O)N2CCC[C@H]2CN)cc1.
What is the InChIKey of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
The InChIKey is HVILAAGVNGDMDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-18-10-11-4-6-12(7-5-11)14(17)16-8-2-3-13(16)9-15/h4-7,13H,2-3,8-10,15H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone?
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone has a molecular weight of 264.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 124689277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).