[(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone

C12H16N2OS — CID 54411802

IUPAC[(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone
SMILESCS[C@H]1CN(C(=O)c2ccccc2)C[C@@H]1N
InChIInChI=1S/C12H16N2OS/c1-16-11-8-14(7-10(11)13)12(15)9-5-3-2-4-6-9/h2-6,10-11H,7-8,13H2,1H3/t10-,11-/m0/s1
InChIKeyVUQPEHSHNVCBIB-QWRGUYRKSA-N
MW236.34 g/mol
LogP1.20
Rot. Bonds2

About [(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone

[(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone (PubChem CID 54411802) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is [(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone
PubChem CID54411802
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name[(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone
SMILESCS[C@H]1CN(C(=O)c2ccccc2)C[C@@H]1N
InChIInChI=1S/C12H16N2OS/c1-16-11-8-14(7-10(11)13)12(15)9-5-3-2-4-6-9/h2-6,10-11H,7-8,13H2,1H3/t10-,11-/m0/s1
InChIKeyVUQPEHSHNVCBIB-QWRGUYRKSA-N
XLogP1.20
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(1-benzoylazetidin-3-yl)methanesulfonic acid
CID 150251295
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
[4-(dimethylamino)piperidin-1-yl]-phenylmethanone;ethane;methanamine
CID 54098461
(3-amino-4-methylpyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 103576119
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone (CID 54411802) is [(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone is CS[C@H]1CN(C(=O)c2ccccc2)C[C@@H]1N.
What is the InChIKey of [(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone?
The InChIKey is VUQPEHSHNVCBIB-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-16-11-8-14(7-10(11)13)12(15)9-5-3-2-4-6-9/h2-6,10-11H,7-8,13H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone?
[(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone has a molecular weight of 236.34 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 54411802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).