2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine

C13H17Cl2NS — CID 80627542

IUPAC2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine
SMILESNC(Cc1ccc(Cl)c(Cl)c1)C1CCCCS1
InChIInChI=1S/C13H17Cl2NS/c14-10-5-4-9(7-11(10)15)8-12(16)13-3-1-2-6-17-13/h4-5,7,12-13H,1-3,6,8,16H2
InChIKeyMQOFUCWMOBRZAD-UHFFFAOYSA-N
MW290.26 g/mol
LogP4.15
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine

2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine (PubChem CID 80627542) has the molecular formula C13H17Cl2NS and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine
PubChem CID80627542
Molecular FormulaC13H17Cl2NS
Molecular Weight290.26 g/mol
Exact Mass289.05
IUPAC Name2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine
SMILESNC(Cc1ccc(Cl)c(Cl)c1)C1CCCCS1
InChIInChI=1S/C13H17Cl2NS/c14-10-5-4-9(7-11(10)15)8-12(16)13-3-1-2-6-17-13/h4-5,7,12-13H,1-3,6,8,16H2
InChIKeyMQOFUCWMOBRZAD-UHFFFAOYSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine (CID 80627542) is 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine is NC(Cc1ccc(Cl)c(Cl)c1)C1CCCCS1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine?
The InChIKey is MQOFUCWMOBRZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NS/c14-10-5-4-9(7-11(10)15)8-12(16)13-3-1-2-6-17-13/h4-5,7,12-13H,1-3,6,8,16H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine?
2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine has a molecular weight of 290.26 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-(thian-2-yl)ethanamine is sourced from PubChem (CID 80627542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).