(E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine

C9H16Cl2N2S — CID 106325328

IUPAC(E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
SMILESCl/C=C(/Cl)CNCCN1CCSCC1
InChIInChI=1S/C9H16Cl2N2S/c10-7-9(11)8-12-1-2-13-3-5-14-6-4-13/h7,12H,1-6,8H2/b9-7+
InChIKeyRPTZGQRBZYACNB-VQHVLOKHSA-N
MW255.21 g/mol
LogP1.94
Rot. Bonds5

About (E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine

(E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine (PubChem CID 106325328) has the molecular formula C9H16Cl2N2S and a molecular weight of 255.21 g/mol. Its IUPAC name is (E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
PubChem CID106325328
Molecular FormulaC9H16Cl2N2S
Molecular Weight255.21 g/mol
Exact Mass254.04
IUPAC Name(E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
SMILESCl/C=C(/Cl)CNCCN1CCSCC1
InChIInChI=1S/C9H16Cl2N2S/c10-7-9(11)8-12-1-2-13-3-5-14-6-4-13/h7,12H,1-6,8H2/b9-7+
InChIKeyRPTZGQRBZYACNB-VQHVLOKHSA-N
XLogP1.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-4-chloro-N-(2-thiomorpholin-4-ylethyl)but-2-en-1-amine
CID 106325442
2-chloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
CID 106325449
(E)-3-chloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
CID 106325488
3-chloro-2-methyl-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine
CID 106438355

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine?
The IUPAC name of (E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine (CID 106325328) is (E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine is Cl/C=C(/Cl)CNCCN1CCSCC1.
What is the InChIKey of (E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine?
The InChIKey is RPTZGQRBZYACNB-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H16Cl2N2S/c10-7-9(11)8-12-1-2-13-3-5-14-6-4-13/h7,12H,1-6,8H2/b9-7+.
What are the key properties of (E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine?
(E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine has a molecular weight of 255.21 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-N-(2-thiomorpholin-4-ylethyl)prop-2-en-1-amine is sourced from PubChem (CID 106325328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).