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

C8H13Cl2NS — CID 107295734

IUPAC(E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C(/Cl)CNCC1CCSC1
InChIInChI=1S/C8H13Cl2NS/c9-3-8(10)5-11-4-7-1-2-12-6-7/h3,7,11H,1-2,4-6H2/b8-3+
InChIKeyXORHRDKSYGKMMN-FPYGCLRLSA-N
MW226.17 g/mol
LogP2.65
Rot. Bonds4

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

(E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine (PubChem CID 107295734) has the molecular formula C8H13Cl2NS and a molecular weight of 226.17 g/mol. Its IUPAC name is (E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
PubChem CID107295734
Molecular FormulaC8H13Cl2NS
Molecular Weight226.17 g/mol
Exact Mass225.01
IUPAC Name(E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
SMILESCl/C=C(/Cl)CNCC1CCSC1
InChIInChI=1S/C8H13Cl2NS/c9-3-8(10)5-11-4-7-1-2-12-6-7/h3,7,11H,1-2,4-6H2/b8-3+
InChIKeyXORHRDKSYGKMMN-FPYGCLRLSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dichloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
CID 79167351
N-(2,3-dichloroprop-2-enyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 79168325
(E)-2,3-dichloro-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
CID 80584471
2,3-dichloro-N-[(2-methylthiolan-2-yl)methyl]prop-2-en-1-amine
CID 80723197
N-[(E)-2,3-dichloroprop-2-enyl]thiolan-3-amine
CID 103062967
N-(2,3-dichloroprop-2-enyl)-4-methylsulfanylbutan-1-amine
CID 104866017
N-(2,3-dichloroprop-2-enyl)-3-methylsulfanylbutan-1-amine
CID 104866986
3-chloro-2-methyl-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
CID 106438186
2-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
CID 107132413
(E)-4-chloro-N-(thiolan-3-ylmethyl)but-2-en-1-amine
CID 107295897
(E)-3-chloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine
CID 107900431
(E)-2,3-dichloro-N-(thian-4-ylmethyl)prop-2-en-1-amine
CID 116206030

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
The IUPAC name of (E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine (CID 107295734) is (E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine is Cl/C=C(/Cl)CNCC1CCSC1.
What is the InChIKey of (E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
The InChIKey is XORHRDKSYGKMMN-FPYGCLRLSA-N. The full InChI is InChI=1S/C8H13Cl2NS/c9-3-8(10)5-11-4-7-1-2-12-6-7/h3,7,11H,1-2,4-6H2/b8-3+.
What are the key properties of (E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine?
(E)-2,3-dichloro-N-(thiolan-3-ylmethyl)prop-2-en-1-amine has a molecular weight of 226.17 g/mol, XLogP of 2.65, 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-3-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 107295734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).