3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline

C12H16BrNOS — CID 107132181

IUPAC3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
SMILESCOc1ccc(NCC2CCSC2)cc1Br
InChIInChI=1S/C12H16BrNOS/c1-15-12-3-2-10(6-11(12)13)14-7-9-4-5-16-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3
InChIKeyYMWJTWSFOCMRSZ-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.62
Rot. Bonds4

About 3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline

3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline (PubChem CID 107132181) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
PubChem CID107132181
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
SMILESCOc1ccc(NCC2CCSC2)cc1Br
InChIInChI=1S/C12H16BrNOS/c1-15-12-3-2-10(6-11(12)13)14-7-9-4-5-16-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3
InChIKeyYMWJTWSFOCMRSZ-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107336077
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141
3,4,5-trimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131142
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166210
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115719847
3-(2-methoxyethoxy)-N-(thiolan-3-ylmethyl)aniline
CID 107131858
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 115135624
methyl 3-(thiolan-3-ylmethylamino)benzoate
CID 107131380
3-ethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131230

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline?
The IUPAC name of 3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline (CID 107132181) is 3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline?
The canonical SMILES for 3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline is COc1ccc(NCC2CCSC2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline?
The InChIKey is YMWJTWSFOCMRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-15-12-3-2-10(6-11(12)13)14-7-9-4-5-16-8-9/h2-3,6,9,14H,4-5,7-8H2,1H3.
What are the key properties of 3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline?
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline has a molecular weight of 302.24 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline is sourced from PubChem (CID 107132181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).