4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine

C10H18ClNS — CID 77051416

IUPAC4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine
SMILESCC1CN(CC=CCCl)CC(C)S1
InChIInChI=1S/C10H18ClNS/c1-9-7-12(6-4-3-5-11)8-10(2)13-9/h3-4,9-10H,5-8H2,1-2H3
InChIKeyKXTJCBCGOIZJNF-UHFFFAOYSA-N
MW219.78 g/mol
LogP2.61
Rot. Bonds3

About 4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine

4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine (PubChem CID 77051416) has the molecular formula C10H18ClNS and a molecular weight of 219.78 g/mol. Its IUPAC name is 4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine.

Molecular Properties

Compound Name4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine
PubChem CID77051416
Molecular FormulaC10H18ClNS
Molecular Weight219.78 g/mol
Exact Mass219.08
IUPAC Name4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine
SMILESCC1CN(CC=CCCl)CC(C)S1
InChIInChI=1S/C10H18ClNS/c1-9-7-12(6-4-3-5-11)8-10(2)13-9/h3-4,9-10H,5-8H2,1-2H3
InChIKeyKXTJCBCGOIZJNF-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.78
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine
CID 64681286
4-(4-Chlorobut-2-enyl)-1,4-thiazinane 1-oxide
CID 77051237
4-(4-Chlorobut-2-enyl)-3-methylthiomorpholine
CID 77051414
4-(4-Chlorobut-2-enyl)thiomorpholine
CID 77051458
2-(4-chlorobut-2-enylsulfanyl)-N,N-diethylethanamine
CID 77077523
4-(2,6-Dimethylthiomorpholin-4-yl)but-2-ene-1-thiol
CID 80017547
2-(4-chlorobut-2-enylsulfanyl)-N,N-dimethylethanamine
CID 80354425
4-[2-(Chloromethyl)prop-2-enyl]-2,6-dimethylthiomorpholine
CID 103067877
4-[2-(Chloromethyl)prop-2-enyl]-2-methylthiomorpholine
CID 103067968
4-[2-(Chloromethyl)prop-2-enyl]-2,2-dimethylthiomorpholine
CID 103067973
(E)-4-chloro-N-methyl-N-(2-methylsulfanylethyl)but-2-en-1-amine
CID 112663687
N-[(E)-4-chlorobut-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112663719

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine?
The IUPAC name of 4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine (CID 77051416) is 4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine.
What is the SMILES notation for 4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine?
The canonical SMILES for 4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine is CC1CN(CC=CCCl)CC(C)S1.
What is the InChIKey of 4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine?
The InChIKey is KXTJCBCGOIZJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNS/c1-9-7-12(6-4-3-5-11)8-10(2)13-9/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine?
4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine has a molecular weight of 219.78 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-enyl)-2,6-dimethylthiomorpholine is sourced from PubChem (CID 77051416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).