(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol

C13H18BrNO2S — CID 97348734

IUPAC(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol
SMILESCOc1cc(Br)ccc1CNC[C@]1(O)CCSC1
InChIInChI=1S/C13H18BrNO2S/c1-17-12-6-11(14)3-2-10(12)7-15-8-13(16)4-5-18-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3/t13-/m1/s1
InChIKeyFDXKUJMMWCSBEA-CYBMUJFWSA-N
MW332.26 g/mol
LogP2.42
Rot. Bonds5

About (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol

(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol (PubChem CID 97348734) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol
PubChem CID97348734
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol
SMILESCOc1cc(Br)ccc1CNC[C@]1(O)CCSC1
InChIInChI=1S/C13H18BrNO2S/c1-17-12-6-11(14)3-2-10(12)7-15-8-13(16)4-5-18-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3/t13-/m1/s1
InChIKeyFDXKUJMMWCSBEA-CYBMUJFWSA-N
XLogP2.42
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol with MolForge

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Related Compounds

3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 84590124
3-[(5-bromo-2-methoxyphenyl)methyl]thiolan-3-ol
CID 79950148
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 111436782
3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol
CID 111629649
4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 109379804
3-[[(5-methoxythiophen-2-yl)methylamino]methyl]thiolan-3-ol
CID 115702721
3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629704
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
1-[[(2,4-dimethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 63362793
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
1-[[(2,4,5-trimethoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 115621533
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol?
The IUPAC name of (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol (CID 97348734) is (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol?
The canonical SMILES for (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol is COc1cc(Br)ccc1CNC[C@]1(O)CCSC1.
What is the InChIKey of (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol?
The InChIKey is FDXKUJMMWCSBEA-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-17-12-6-11(14)3-2-10(12)7-15-8-13(16)4-5-18-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol?
(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol has a molecular weight of 332.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 97348734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).