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

C10H12BrNS — CID 60872244

IUPAC4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline
SMILESC=C(Br)CSc1ccc(N)cc1C
InChIInChI=1S/C10H12BrNS/c1-7-5-9(12)3-4-10(7)13-6-8(2)11/h3-5H,2,6,12H2,1H3
InChIKeyOFLZJECZKGWUQH-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.58
Rot. Bonds3

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

4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline (PubChem CID 60872244) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline.

Molecular Properties

Compound Name4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline
PubChem CID60872244
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline
SMILESC=C(Br)CSc1ccc(N)cc1C
InChIInChI=1S/C10H12BrNS/c1-7-5-9(12)3-4-10(7)13-6-8(2)11/h3-5H,2,6,12H2,1H3
InChIKeyOFLZJECZKGWUQH-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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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline?
The IUPAC name of 4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline (CID 60872244) is 4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline.
What is the SMILES notation for 4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline?
The canonical SMILES for 4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline is C=C(Br)CSc1ccc(N)cc1C.
What is the InChIKey of 4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline?
The InChIKey is OFLZJECZKGWUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c1-7-5-9(12)3-4-10(7)13-6-8(2)11/h3-5H,2,6,12H2,1H3.
What are the key properties of 4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline?
4-(2-bromoprop-2-enylsulfanyl)-3-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 4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline is sourced from PubChem (CID 60872244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).