4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane

C13H20BrNO2S — CID 145128247

IUPAC4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane
SMILESCC.Cc1ccc(S(=O)N2CC(O)C(Br)C2)cc1
InChIInChI=1S/C11H14BrNO2S.C2H6/c1-8-2-4-9(5-3-8)16(15)13-6-10(12)11(14)7-13;1-2/h2-5,10-11,14H,6-7H2,1H3;1-2H3
InChIKeyZYSNGCWMHVTKBK-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.48
Rot. Bonds2

About 4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane

4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane (PubChem CID 145128247) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is 4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane.

Molecular Properties

Compound Name4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane
PubChem CID145128247
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC Name4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane
SMILESCC.Cc1ccc(S(=O)N2CC(O)C(Br)C2)cc1
InChIInChI=1S/C11H14BrNO2S.C2H6/c1-8-2-4-9(5-3-8)16(15)13-6-10(12)11(14)7-13;1-2/h2-5,10-11,14H,6-7H2,1H3;1-2H3
InChIKeyZYSNGCWMHVTKBK-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(4-methylphenyl)sulfinylpiperidine
CID 178050291
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CID 101093212
1-(4-methylphenyl)sulfinylpiperidin-4-one
CID 143482255
methyl 1-(4-methylphenyl)sulfinylaziridine-2-carboxylate
CID 19067230
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CID 91610736
1-[1-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 146552543
(2R)-3-cyclopropyl-1-[(R)-(4-methylphenyl)sulfinyl]aziridine-2-carbaldehyde
CID 166496998
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
(2R,4R)-4-fluoro-1-(4-methylphenyl)sulfinylpyrrolidine-2-carbonitrile
CID 68786204
2-[(R)-(4-methylphenyl)sulfinyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 24795200
1-[(S)-(4-methylphenyl)sulfinyl]-2-[(E)-2-phenylethenyl]aziridine
CID 134925711
N-[[(3R)-1-(4-methylphenyl)sulfinylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210592

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane?
The IUPAC name of 4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane (CID 145128247) is 4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane.
What is the SMILES notation for 4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane?
The canonical SMILES for 4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane is CC.Cc1ccc(S(=O)N2CC(O)C(Br)C2)cc1.
What is the InChIKey of 4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane?
The InChIKey is ZYSNGCWMHVTKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S.C2H6/c1-8-2-4-9(5-3-8)16(15)13-6-10(12)11(14)7-13;1-2/h2-5,10-11,14H,6-7H2,1H3;1-2H3.
What are the key properties of 4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane?
4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane has a molecular weight of 334.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-methylphenyl)sulfinylpyrrolidin-3-ol;ethane is sourced from PubChem (CID 145128247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).