4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine

C9H16ClNS — CID 131236978

IUPAC4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine
SMILESCC1CN(C/C=C/Cl)CC(C)S1
InChIInChI=1S/C9H16ClNS/c1-8-6-11(5-3-4-10)7-9(2)12-8/h3-4,8-9H,5-7H2,1-2H3/b4-3+
InChIKeyXNPMADFJFRKLMB-ONEGZZNKSA-N
MW205.75 g/mol
LogP2.56
Rot. Bonds2

About 4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine

4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine (PubChem CID 131236978) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is 4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine
PubChem CID131236978
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine
SMILESCC1CN(C/C=C/Cl)CC(C)S1
InChIInChI=1S/C9H16ClNS/c1-8-6-11(5-3-4-10)7-9(2)12-8/h3-4,8-9H,5-7H2,1-2H3/b4-3+
InChIKeyXNPMADFJFRKLMB-ONEGZZNKSA-N
XLogP2.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine?
The IUPAC name of 4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine (CID 131236978) is 4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine.
What is the SMILES notation for 4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine?
The canonical SMILES for 4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine is CC1CN(C/C=C/Cl)CC(C)S1.
What is the InChIKey of 4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine?
The InChIKey is XNPMADFJFRKLMB-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-8-6-11(5-3-4-10)7-9(2)12-8/h3-4,8-9H,5-7H2,1-2H3/b4-3+.
What are the key properties of 4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine?
4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine has a molecular weight of 205.75 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chloroprop-2-enyl]-2,6-dimethylthiomorpholine is sourced from PubChem (CID 131236978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).