1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol

C11H14BrNO2S — CID 137426856

IUPAC1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol
SMILESCOc1ccc(Br)cc1SN1CCC(O)C1
InChIInChI=1S/C11H14BrNO2S/c1-15-10-3-2-8(12)6-11(10)16-13-5-4-9(14)7-13/h2-3,6,9,14H,4-5,7H2,1H3
InChIKeyZMQINLOQZDMBCP-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.53
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol

1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol (PubChem CID 137426856) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol
PubChem CID137426856
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol
SMILESCOc1ccc(Br)cc1SN1CCC(O)C1
InChIInChI=1S/C11H14BrNO2S/c1-15-10-3-2-8(12)6-11(10)16-13-5-4-9(14)7-13/h2-3,6,9,14H,4-5,7H2,1H3
InChIKeyZMQINLOQZDMBCP-UHFFFAOYSA-N
XLogP2.53
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 115276974
4-bromo-2-tert-butylsulfanyl-1-methoxybenzene
CID 156543346
(E)-3-(5-bromo-2-methoxyphenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 51682318
(E)-3-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415734
4-bromo-2-(3,3-difluorocyclobutyl)sulfanyl-1-methoxybenzene
CID 156543234
1-(3-methylphenyl)sulfanylpyrrolidin-3-ol
CID 145382349
4-[[(5-bromo-2-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106126796
4-(5-bromo-2-methoxyanilino)cyclohexan-1-ol
CID 106594504
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43088568
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
1-(3-bromo-4-methoxyphenyl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60680649
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methoxyphenyl)ethanone
CID 124611576

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol (CID 137426856) is 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol is COc1ccc(Br)cc1SN1CCC(O)C1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol?
The InChIKey is ZMQINLOQZDMBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-15-10-3-2-8(12)6-11(10)16-13-5-4-9(14)7-13/h2-3,6,9,14H,4-5,7H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol?
1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol has a molecular weight of 304.21 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)sulfanylpyrrolidin-3-ol is sourced from PubChem (CID 137426856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).