3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline

C10H12BrNS — CID 79140779

IUPAC3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline
SMILESC=C(Br)CSc1cc(N)ccc1C
InChIInChI=1S/C10H12BrNS/c1-7-3-4-9(12)5-10(7)13-6-8(2)11/h3-5H,2,6,12H2,1H3
InChIKeyJTMIOWNDBAHDJT-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.58
Rot. Bonds3

About 3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline

3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline (PubChem CID 79140779) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline
PubChem CID79140779
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline
SMILESC=C(Br)CSc1cc(N)ccc1C
InChIInChI=1S/C10H12BrNS/c1-7-3-4-9(12)5-10(7)13-6-8(2)11/h3-5H,2,6,12H2,1H3
InChIKeyJTMIOWNDBAHDJT-UHFFFAOYSA-N
XLogP3.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline
CID 60872244
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
2-(5-amino-2-methylphenyl)sulfanyl-N-tert-butylacetamide
CID 79140774
2-(5-amino-2-methylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 79141243
2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
CID 79141432
4-methyl-3-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79141260
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
2-(5-amino-2-methylphenyl)sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 79141614
4-methyl-3-(2-methylbutylsulfanyl)aniline
CID 79141416
3-(ethoxymethylsulfanyl)-4-methylaniline
CID 79140863
4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79140875
2-(5-amino-2-methylphenyl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 79141608

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline?
The IUPAC name of 3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline (CID 79140779) is 3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline.
What is the SMILES notation for 3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline?
The canonical SMILES for 3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline is C=C(Br)CSc1cc(N)ccc1C.
What is the InChIKey of 3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline?
The InChIKey is JTMIOWNDBAHDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c1-7-3-4-9(12)5-10(7)13-6-8(2)11/h3-5H,2,6,12H2,1H3.
What are the key properties of 3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline?
3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline has a molecular weight of 258.18 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enylsulfanyl)-4-methylaniline is sourced from PubChem (CID 79140779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).