N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline

C11H14ClNS — CID 131237399

IUPACN-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline
SMILESCSc1cccc(NC/C=C/Cl)c1C
InChIInChI=1S/C11H14ClNS/c1-9-10(13-8-4-7-12)5-3-6-11(9)14-2/h3-7,13H,8H2,1-2H3/b7-4+
InChIKeyZKGDAXPLOINQKO-QPJJXVBHSA-N
MW227.76 g/mol
LogP3.88
Rot. Bonds4

About N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline

N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline (PubChem CID 131237399) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline
PubChem CID131237399
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC NameN-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline
SMILESCSc1cccc(NC/C=C/Cl)c1C
InChIInChI=1S/C11H14ClNS/c1-9-10(13-8-4-7-12)5-3-6-11(9)14-2/h3-7,13H,8H2,1-2H3/b7-4+
InChIKeyZKGDAXPLOINQKO-QPJJXVBHSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-3-chloroprop-2-enyl]-2-(difluoromethylsulfanyl)aniline
CID 107899594
N-[(E)-3-chloroprop-2-enyl]-2-iodoaniline
CID 103791947
2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile
CID 107899698
azane;2-methyl-1,3-bis(methylsulfanyl)benzene
CID 18755719
N-cyclobutyl-2-methyl-3-methylsulfanylaniline
CID 131031476
(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid
CID 103243627
2-[[(E)-3-chloroprop-2-enyl]amino]benzamide
CID 122358735
(E)-4-(2,3-dimethylanilino)but-2-enoic acid
CID 103234805
3-[(2-methyl-3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 122088799
2-methyl-3-methylsulfanylaniline
CID 18408360
N-[(E)-3-chloroprop-2-enyl]-1-benzothiophen-3-amine
CID 131233393
N-[(2-methylphenyl)methyl]-2-methylsulfanylaniline
CID 43229992

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline?
The IUPAC name of N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline (CID 131237399) is N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline.
What is the SMILES notation for N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline?
The canonical SMILES for N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline is CSc1cccc(NC/C=C/Cl)c1C.
What is the InChIKey of N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline?
The InChIKey is ZKGDAXPLOINQKO-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H14ClNS/c1-9-10(13-8-4-7-12)5-3-6-11(9)14-2/h3-7,13H,8H2,1-2H3/b7-4+.
What are the key properties of N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline?
N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline has a molecular weight of 227.76 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloroprop-2-enyl]-2-methyl-3-methylsulfanylaniline is sourced from PubChem (CID 131237399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).