N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline

C11H14ClNS — CID 106437281

IUPACN-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NC/C(C)=C/Cl)c1
InChIInChI=1S/C11H14ClNS/c1-9(7-12)8-13-10-4-3-5-11(6-10)14-2/h3-7,13H,8H2,1-2H3/b9-7+
InChIKeyOZWYNUHSIJCZKB-VQHVLOKHSA-N
MW227.76 g/mol
LogP3.96
Rot. Bonds4

About N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline

N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline (PubChem CID 106437281) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline
PubChem CID106437281
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC NameN-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NC/C(C)=C/Cl)c1
InChIInChI=1S/C11H14ClNS/c1-9(7-12)8-13-10-4-3-5-11(6-10)14-2/h3-7,13H,8H2,1-2H3/b9-7+
InChIKeyOZWYNUHSIJCZKB-VQHVLOKHSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-(3-methylsulfanylanilino)acetamide
CID 28568297
N-(2-methylidenebutyl)-3-methylsulfanylaniline
CID 66047338
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
N-[(Z)-3-chloro-2-methylprop-2-enyl]-3,5-difluoroaniline
CID 106437391
3-(3-methylsulfanylanilino)propane-1,2-diol
CID 76891537
N-(2-ethylbutyl)-3-methylsulfanylaniline
CID 29289769
2,3-dimethyl-1-(3-methylsulfanylanilino)butan-2-ol
CID 114492485
1-[(3-methylsulfanylanilino)methyl]cyclopentan-1-ol
CID 65210779
1-chloro-2-(3-methylsulfanylphenyl)hydrazine
CID 90138602
N-cyclopropyl-N-ethyl-2-(3-methylsulfanylanilino)acetamide
CID 54956869
2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol
CID 79831774
N-methyl-3-(3-methylsulfanylanilino)propanamide
CID 62324761

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline (CID 106437281) is N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline is CSc1cccc(NC/C(C)=C/Cl)c1.
What is the InChIKey of N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline?
The InChIKey is OZWYNUHSIJCZKB-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H14ClNS/c1-9(7-12)8-13-10-4-3-5-11(6-10)14-2/h3-7,13H,8H2,1-2H3/b9-7+.
What are the key properties of N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline?
N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline has a molecular weight of 227.76 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloro-2-methylprop-2-enyl]-3-methylsulfanylaniline is sourced from PubChem (CID 106437281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).