2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol

C13H18BrNOS — CID 80723443

IUPAC2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
SMILESCC1(CNCc2ccc(O)c(Br)c2)CCCS1
InChIInChI=1S/C13H18BrNOS/c1-13(5-2-6-17-13)9-15-8-10-3-4-12(16)11(14)7-10/h3-4,7,15-16H,2,5-6,8-9H2,1H3
InChIKeyXEIALDGOBWDCDD-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.53
Rot. Bonds4

About 2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol

2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol (PubChem CID 80723443) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
PubChem CID80723443
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
SMILESCC1(CNCc2ccc(O)c(Br)c2)CCCS1
InChIInChI=1S/C13H18BrNOS/c1-13(5-2-6-17-13)9-15-8-10-3-4-12(16)11(14)7-10/h3-4,7,15-16H,2,5-6,8-9H2,1H3
InChIKeyXEIALDGOBWDCDD-UHFFFAOYSA-N
XLogP3.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methylphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106816959
2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol
CID 114118923
1-(3-bromo-4,5-dimethoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528631
2-bromo-4-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]phenol
CID 65117949
1-(4-ethoxy-3-methoxyphenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528549
1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528679
1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 106263585
[5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-2-yl]methanol
CID 80528732
2-[4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenoxy]acetamide
CID 80528735
2-bromo-4-[[(4-bromophenyl)methylamino]methyl]phenol
CID 63044819
1-(5-ethylthiophen-2-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528559
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
CID 80726014

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol (CID 80723443) is 2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol is CC1(CNCc2ccc(O)c(Br)c2)CCCS1.
What is the InChIKey of 2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol?
The InChIKey is XEIALDGOBWDCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-13(5-2-6-17-13)9-15-8-10-3-4-12(16)11(14)7-10/h3-4,7,15-16H,2,5-6,8-9H2,1H3.
What are the key properties of 2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol?
2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol has a molecular weight of 316.26 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol is sourced from PubChem (CID 80723443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).