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

C13H18BrNOS — CID 84590124

IUPAC3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol
SMILESCc1ccc(CNCC2(O)CCSC2)c(Br)c1
InChIInChI=1S/C13H18BrNOS/c1-10-2-3-11(12(14)6-10)7-15-8-13(16)4-5-17-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3
InChIKeyLALCHQBYJWBOIR-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.72
Rot. Bonds4

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

3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol (PubChem CID 84590124) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol
PubChem CID84590124
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol
SMILESCc1ccc(CNCC2(O)CCSC2)c(Br)c1
InChIInChI=1S/C13H18BrNOS/c1-10-2-3-11(12(14)6-10)7-15-8-13(16)4-5-17-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3
InChIKeyLALCHQBYJWBOIR-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 97348734
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
3-[[[5-(4-methylphenyl)furan-2-yl]methylamino]methyl]thiolan-3-ol
CID 111629715
1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103845158
(3R)-3-[[(4-bromo-5-chlorothiophen-2-yl)methylamino]methyl]thiolan-3-ol
CID 99833176
3-[[(3-methylfuran-2-yl)methylamino]methyl]thiolan-3-ol
CID 111629674
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681
(3S)-3-[[(3-chloro-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 99844326
2-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-methylphenol
CID 115625701
3-[[(5-methoxythiophen-2-yl)methylamino]methyl]thiolan-3-ol
CID 115702721
1-[(2-bromo-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 84589778

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol (CID 84590124) is 3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol is Cc1ccc(CNCC2(O)CCSC2)c(Br)c1.
What is the InChIKey of 3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol?
The InChIKey is LALCHQBYJWBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-10-2-3-11(12(14)6-10)7-15-8-13(16)4-5-17-9-13/h2-3,6,15-16H,4-5,7-9H2,1H3.
What are the key properties of 3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol?
3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol has a molecular weight of 316.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 84590124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).