4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline

C12H16BrNS — CID 107131146

IUPAC4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline
SMILESCc1cc(Br)ccc1NCC1CCSC1
InChIInChI=1S/C12H16BrNS/c1-9-6-11(13)2-3-12(9)14-7-10-4-5-15-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyLHMWMAIGOHZGPR-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.92
Rot. Bonds3

About 4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline

4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107131146) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline
PubChem CID107131146
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline
SMILESCc1cc(Br)ccc1NCC1CCSC1
InChIInChI=1S/C12H16BrNS/c1-9-6-11(13)2-3-12(9)14-7-10-4-5-15-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyLHMWMAIGOHZGPR-UHFFFAOYSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131111
5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
CID 107298307
4-bromo-N-(thiolan-3-ylmethyl)pyridin-2-amine
CID 130692096
N-(4-bromo-2-methylphenyl)thian-3-amine
CID 62872313
2,4-di(propan-2-yl)-N-(thiolan-3-ylmethyl)aniline
CID 107131555
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
2-chloro-6-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107132202
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
3-methyl-4-(propylamino)-N-(thiolan-3-ylmethyl)benzamide
CID 107298173
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210
(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132275
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline (CID 107131146) is 4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline is Cc1cc(Br)ccc1NCC1CCSC1.
What is the InChIKey of 4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is LHMWMAIGOHZGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-9-6-11(13)2-3-12(9)14-7-10-4-5-15-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of 4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline?
4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 286.24 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107131146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).