1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride

C12H17ClN2OS — CID 119934344

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C12H16N2OS.ClH/c13-10-6-7-14(8-10)12(15)9-16-11-4-2-1-3-5-11;/h1-5,10H,6-9,13H2;1H/t10-;/m0./s1
InChIKeyKABXQNCUSLEIPW-PPHPATTJSA-N
MW272.80 g/mol
LogP1.76
Rot. Bonds3

About 1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride

1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride (PubChem CID 119934344) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
PubChem CID119934344
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C12H16N2OS.ClH/c13-10-6-7-14(8-10)12(15)9-16-11-4-2-1-3-5-11;/h1-5,10H,6-9,13H2;1H/t10-;/m0./s1
InChIKeyKABXQNCUSLEIPW-PPHPATTJSA-N
XLogP1.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 119379820
1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide
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1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
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1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
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1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
1-[(3R)-3-aminopyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 119411312
1-(3-aminopyrrolidin-1-yl)-2-hydroxy-2-phenylethanone
CID 62068275
1-[(3S)-3-aminopyrrolidin-1-yl]-2-hydroxy-2-phenylethanone
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1-[(3R)-3-aminopyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119411236
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119411465
2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 154885884

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride (CID 119934344) is 1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride is Cl.N[C@H]1CCN(C(=O)CSc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride?
The InChIKey is KABXQNCUSLEIPW-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16N2OS.ClH/c13-10-6-7-14(8-10)12(15)9-16-11-4-2-1-3-5-11;/h1-5,10H,6-9,13H2;1H/t10-;/m0./s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride?
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride has a molecular weight of 272.80 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride is sourced from PubChem (CID 119934344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).