[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone

C19H20BrNO2S — CID 95140063

IUPAC[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
SMILESC[S@](=O)Cc1cccc(C(=O)N2CCC[C@H]2c2cccc(Br)c2)c1
InChIInChI=1S/C19H20BrNO2S/c1-24(23)13-14-5-2-7-16(11-14)19(22)21-10-4-9-18(21)15-6-3-8-17(20)12-15/h2-3,5-8,11-12,18H,4,9-10,13H2,1H3/t18-,24-/m0/s1
InChIKeyLOYHGSURUCAZIL-UUOWRZLLSA-N
MW406.35 g/mol
LogP4.30
Rot. Bonds4

About [(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone

[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone (PubChem CID 95140063) has the molecular formula C19H20BrNO2S and a molecular weight of 406.35 g/mol. Its IUPAC name is [(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
PubChem CID95140063
Molecular FormulaC19H20BrNO2S
Molecular Weight406.35 g/mol
Exact Mass405.04
IUPAC Name[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
SMILESC[S@](=O)Cc1cccc(C(=O)N2CCC[C@H]2c2cccc(Br)c2)c1
InChIInChI=1S/C19H20BrNO2S/c1-24(23)13-14-5-2-7-16(11-14)19(22)21-10-4-9-18(21)15-6-3-8-17(20)12-15/h2-3,5-8,11-12,18H,4,9-10,13H2,1H3/t18-,24-/m0/s1
InChIKeyLOYHGSURUCAZIL-UUOWRZLLSA-N
XLogP4.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
The IUPAC name of [(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone (CID 95140063) is [(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone.
What is the SMILES notation for [(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
The canonical SMILES for [(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone is C[S@](=O)Cc1cccc(C(=O)N2CCC[C@H]2c2cccc(Br)c2)c1.
What is the InChIKey of [(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
The InChIKey is LOYHGSURUCAZIL-UUOWRZLLSA-N. The full InChI is InChI=1S/C19H20BrNO2S/c1-24(23)13-14-5-2-7-16(11-14)19(22)21-10-4-9-18(21)15-6-3-8-17(20)12-15/h2-3,5-8,11-12,18H,4,9-10,13H2,1H3/t18-,24-/m0/s1.
What are the key properties of [(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone?
[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone has a molecular weight of 406.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone is sourced from PubChem (CID 95140063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).