(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C13H16BrNO2S — CID 107034178

IUPAC(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2ccc(Br)cc2S)C1
InChIInChI=1S/C13H16BrNO2S/c1-8(16)9-4-5-15(7-9)13(17)11-3-2-10(14)6-12(11)18/h2-3,6,8-9,16,18H,4-5,7H2,1H3
InChIKeyRZSUONNNSFFRAA-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.58
Rot. Bonds2

About (4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 107034178) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is (4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID107034178
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Name(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2ccc(Br)cc2S)C1
InChIInChI=1S/C13H16BrNO2S/c1-8(16)9-4-5-15(7-9)13(17)11-3-2-10(14)6-12(11)18/h2-3,6,8-9,16,18H,4-5,7H2,1H3
InChIKeyRZSUONNNSFFRAA-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627491
(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023690
(2-chloro-5-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034172
[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 107332950
(2-bromo-5-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022948
(4-bromo-2-sulfanylphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 107036874
(4-bromo-2-sulfanylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 107033003
(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028586
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
[5-bromo-2-(methylamino)-3-pyridinyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112628646
(4-bromo-2-sulfanylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107229127
[1-(3-bromophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022790

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 107034178) is (4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2ccc(Br)cc2S)C1.
What is the InChIKey of (4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RZSUONNNSFFRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-8(16)9-4-5-15(7-9)13(17)11-3-2-10(14)6-12(11)18/h2-3,6,8-9,16,18H,4-5,7H2,1H3.
What are the key properties of (4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 330.25 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107034178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).