4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol

C14H20BrNO2S — CID 111436782

IUPAC4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
SMILESCOc1ccc(CNCC2(O)CCSCC2)cc1Br
InChIInChI=1S/C14H20BrNO2S/c1-18-13-3-2-11(8-12(13)15)9-16-10-14(17)4-6-19-7-5-14/h2-3,8,16-17H,4-7,9-10H2,1H3
InChIKeyYUSYFYRAURSWGQ-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.81
Rot. Bonds5

About 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol

4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol (PubChem CID 111436782) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol.

Molecular Properties

Compound Name4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
PubChem CID111436782
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol
SMILESCOc1ccc(CNCC2(O)CCSCC2)cc1Br
InChIInChI=1S/C14H20BrNO2S/c1-18-13-3-2-11(8-12(13)15)9-16-10-14(17)4-6-19-7-5-14/h2-3,8,16-17H,4-7,9-10H2,1H3
InChIKeyYUSYFYRAURSWGQ-UHFFFAOYSA-N
XLogP2.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol with MolForge

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455659
1-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63932489
4-[[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]methyl]thian-4-ol
CID 111436680
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
4-[[(1-hydroxycyclobutyl)methylamino]methyl]-2-methoxyphenol
CID 115978586
4-[[(2,5-dichloro-4-methoxyphenyl)methylamino]methyl]thian-4-ol
CID 109379804
5-[[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]methyl]-2-methoxyphenol
CID 65115532
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 97348734
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629704
4-[[(3-hydroxyphenyl)methylamino]methyl]thian-4-ol
CID 111436641

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol?
The IUPAC name of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol (CID 111436782) is 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol.
What is the SMILES notation for 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol?
The canonical SMILES for 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol is COc1ccc(CNCC2(O)CCSCC2)cc1Br.
What is the InChIKey of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol?
The InChIKey is YUSYFYRAURSWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-18-13-3-2-11(8-12(13)15)9-16-10-14(17)4-6-19-7-5-14/h2-3,8,16-17H,4-7,9-10H2,1H3.
What are the key properties of 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol?
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol has a molecular weight of 346.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]thian-4-ol is sourced from PubChem (CID 111436782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).