2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone

C13H16BrNOS — CID 848427

IUPAC2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSCc1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C13H16BrNOS/c14-12-5-3-11(4-6-12)9-17-10-13(16)15-7-1-2-8-15/h3-6H,1-2,7-10H2
InChIKeyXIQCKLYTQWPTMK-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.30
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone

2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 848427) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID848427
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSCc1ccc(Br)cc1)N1CCCC1
InChIInChI=1S/C13H16BrNOS/c14-12-5-3-11(4-6-12)9-17-10-13(16)15-7-1-2-8-15/h3-6H,1-2,7-10H2
InChIKeyXIQCKLYTQWPTMK-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 848426
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CID 2861589
2-(4-Bromophenyl)-3-propan-2-yl-1,3-thiazolidin-4-one
CID 4999449
2-(3-Bromophenyl)-3-[3-(dimethylamino)propyl]-1,3-thiazolidin-4-one;hydrochloride
CID 49860518
N-allyl-2-[(4-bromobenzyl)thio]acetamide
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2-[(4-bromobenzyl)thio]-N-cyclopropylacetamide
CID 2974687
1-{2-[(4-Bromobenzyl}sulfonyl]ethyl}pyrrolidine
CID 73053505
1-{[(4-Methylbenzyl)thio]acetyl}pyrrolidine
CID 875580
2-[(4-bromobenzyl)thio]-N-(2-phenylethyl)acetamide
CID 2219454
(5Z)-5-(4-bromobenzylidene)-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-4-one
CID 5891421
1-[3-[(4-Bromophenyl)methylsulfonyl]propyl]pyrrolidine
CID 76321250
2-(3-Bromophenyl)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
CID 90676011

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone (CID 848427) is 2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSCc1ccc(Br)cc1)N1CCCC1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is XIQCKLYTQWPTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-12-5-3-11(4-6-12)9-17-10-13(16)15-7-1-2-8-15/h3-6H,1-2,7-10H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 314.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 848427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).