(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

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Related Compounds

(E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
CID 80584471
2-chloro-N-(thian-2-ylmethyl)prop-2-en-1-amine
CID 80600403
(E)-4-chloro-N-(thian-2-ylmethyl)but-2-en-1-amine
CID 81429142
N-(2-chloroprop-2-enyl)thian-3-amine
CID 104176410
N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine
CID 104866017
N-(2,3-dichloroprop-2-enyl)-3-methylsulfanylbutan-1-amine
CID 104866986
N-(2,3-dichloroprop-2-enyl)-3-methylsulfanylcyclohexan-1-amine
CID 105874021
N-(2,3-dichloroprop-2-enyl)-2-methylsulfanylcyclohexan-1-amine
CID 105874965
N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylcyclohexan-1-amine
CID 105876175
N-(2,3-dichloroprop-2-enyl)-6-methylsulfanylhexan-1-amine
CID 105895435
N-(2,3-dichloroprop-2-enyl)-5-methylsulfanylpentan-1-amine
CID 105909099
3-chloro-2-methyl-N-(thian-2-ylmethyl)prop-2-en-1-amine
CID 106437913

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).