2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone

C13H17BrN2OS — CID 114235926

IUPAC2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESNc1cc(Br)cc(CSCC(=O)N2CCCC2)c1
InChIInChI=1S/C13H17BrN2OS/c14-11-5-10(6-12(15)7-11)8-18-9-13(17)16-3-1-2-4-16/h5-7H,1-4,8-9,15H2
InChIKeySYYCEOLHMSKLBN-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.89
Rot. Bonds4

About 2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone

2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 114235926) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is 2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID114235926
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESNc1cc(Br)cc(CSCC(=O)N2CCCC2)c1
InChIInChI=1S/C13H17BrN2OS/c14-11-5-10(6-12(15)7-11)8-18-9-13(17)16-3-1-2-4-16/h5-7H,1-4,8-9,15H2
InChIKeySYYCEOLHMSKLBN-UHFFFAOYSA-N
XLogP2.89
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 17309826
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 113218288
2-[(4-iodophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 113245348
1-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 103349966
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
3-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 94804343
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
2-[(4-bromophenyl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 2972310
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
CID 4572688
3-bromo-5-(pentylsulfanylmethyl)aniline
CID 107748470
2-[(3-bromophenyl)methylsulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 112776904

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone (CID 114235926) is 2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone is Nc1cc(Br)cc(CSCC(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is SYYCEOLHMSKLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-11-5-10(6-12(15)7-11)8-18-9-13(17)16-3-1-2-4-16/h5-7H,1-4,8-9,15H2.
What are the key properties of 2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 329.26 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-bromophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 114235926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).