(E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine

C9H15Cl2NS — CID 80600797

IUPAC(E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C(/Cl)CNCC1CCCCS1
InChIInChI=1S/C9H15Cl2NS/c10-5-8(11)6-12-7-9-3-1-2-4-13-9/h5,9,12H,1-4,6-7H2/b8-5+
InChIKeyZMBXMMPBWJXDCD-VMPITWQZSA-N
MW240.20 g/mol
LogP3.18
Rot. Bonds4

About (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine

(E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine (PubChem CID 80600797) has the molecular formula C9H15Cl2NS and a molecular weight of 240.20 g/mol. Its IUPAC name is (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine
PubChem CID80600797
Molecular FormulaC9H15Cl2NS
Molecular Weight240.20 g/mol
Exact Mass239.03
IUPAC Name(E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C(/Cl)CNCC1CCCCS1
InChIInChI=1S/C9H15Cl2NS/c10-5-8(11)6-12-7-9-3-1-2-4-13-9/h5,9,12H,1-4,6-7H2/b8-5+
InChIKeyZMBXMMPBWJXDCD-VMPITWQZSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine 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 (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine?
The IUPAC name of (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine (CID 80600797) is (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine is Cl/C=C(/Cl)CNCC1CCCCS1.
What is the InChIKey of (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine?
The InChIKey is ZMBXMMPBWJXDCD-VMPITWQZSA-N. The full InChI is InChI=1S/C9H15Cl2NS/c10-5-8(11)6-12-7-9-3-1-2-4-13-9/h5,9,12H,1-4,6-7H2/b8-5+.
What are the key properties of (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine?
(E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine has a molecular weight of 240.20 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-N-(thian-2-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 80600797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).