(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone

C12H14BrNOS — CID 80678075

IUPAC(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCC(Br)C2)cc1
InChIInChI=1S/C12H14BrNOS/c1-16-11-4-2-9(3-5-11)12(15)14-7-6-10(13)8-14/h2-5,10H,6-8H2,1H3
InChIKeyYLGZQGYMQHOSCT-UHFFFAOYSA-N
MW300.22 g/mol
LogP3.02
Rot. Bonds2

About (3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone

(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone (PubChem CID 80678075) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is (3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone
PubChem CID80678075
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCC(Br)C2)cc1
InChIInChI=1S/C12H14BrNOS/c1-16-11-4-2-9(3-5-11)12(15)14-7-6-10(13)8-14/h2-5,10H,6-8H2,1H3
InChIKeyYLGZQGYMQHOSCT-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloropiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 79205656
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
4-(3-bromopyrrolidine-1-carbonyl)benzonitrile
CID 80677317
(3-bromopyrrolidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 80677888
(3-bromopyrrolidin-1-yl)-(4-nitrophenyl)methanone
CID 80678087
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylsulfanylphenyl)methanone
CID 80678705
(3R)-1-(4-methylsulfanylbenzoyl)-N-propan-2-ylpyrrolidine-3-sulfonamide
CID 97085195
(3-bromopyrrolidin-1-yl)-pyridazin-4-ylmethanone
CID 104672542
[4-(4-chlorobenzoyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 110802860
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 22932713

Frequently Asked Questions

What is the IUPAC name of (3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone?
The IUPAC name of (3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone (CID 80678075) is (3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for (3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2CCC(Br)C2)cc1.
What is the InChIKey of (3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone?
The InChIKey is YLGZQGYMQHOSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c1-16-11-4-2-9(3-5-11)12(15)14-7-6-10(13)8-14/h2-5,10H,6-8H2,1H3.
What are the key properties of (3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone?
(3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone has a molecular weight of 300.22 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopyrrolidin-1-yl)-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 80678075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).