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

C8H13Cl2NS — CID 80584471

IUPAC(E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C(/Cl)CNCC1CCCS1
InChIInChI=1S/C8H13Cl2NS/c9-4-7(10)5-11-6-8-2-1-3-12-8/h4,8,11H,1-3,5-6H2/b7-4+
InChIKeyLVPWDCRYFHKUIK-QPJJXVBHSA-N
MW226.17 g/mol
LogP2.79
Rot. Bonds4

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

(E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine (PubChem CID 80584471) has the molecular formula C8H13Cl2NS and a molecular weight of 226.17 g/mol. Its IUPAC name is (E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
PubChem CID80584471
Molecular FormulaC8H13Cl2NS
Molecular Weight226.17 g/mol
Exact Mass225.01
IUPAC Name(E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C(/Cl)CNCC1CCCS1
InChIInChI=1S/C8H13Cl2NS/c9-4-7(10)5-11-6-8-2-1-3-12-8/h4,8,11H,1-3,5-6H2/b7-4+
InChIKeyLVPWDCRYFHKUIK-QPJJXVBHSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine?
The IUPAC name of (E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine (CID 80584471) is (E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine is Cl/C=C(/Cl)CNCC1CCCS1.
What is the InChIKey of (E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine?
The InChIKey is LVPWDCRYFHKUIK-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H13Cl2NS/c9-4-7(10)5-11-6-8-2-1-3-12-8/h4,8,11H,1-3,5-6H2/b7-4+.
What are the key properties of (E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine?
(E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine has a molecular weight of 226.17 g/mol, XLogP of 2.79, 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-(thiolan-2-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 80584471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).