4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine

C9H16ClNS — CID 64681286

IUPAC4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine
SMILESCC1CSCCN1C/C=C/CCl
InChIInChI=1S/C9H16ClNS/c1-9-8-12-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyPALABIILFNXKIN-NSCUHMNNSA-N
MW205.75 g/mol
LogP2.22
Rot. Bonds3

About 4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine

4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine (PubChem CID 64681286) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is 4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine.

Molecular Properties

Compound Name4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine
PubChem CID64681286
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC Name4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine
SMILESCC1CSCCN1C/C=C/CCl
InChIInChI=1S/C9H16ClNS/c1-9-8-12-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3/b3-2+
InChIKeyPALABIILFNXKIN-NSCUHMNNSA-N
XLogP2.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.22
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)-but-2-enyl]-3-ethyl-2-methylthiomorpholine
CID 12517928
4-(4-Chlorobut-2-enyl)-3-methylthiomorpholine
CID 77051414
4-(4-Chlorobut-2-enyl)-2,6-dimethylthiomorpholine
CID 77051416
4-(4-Chlorobut-2-enyl)thiomorpholine
CID 77051458
N-(4-chlorobut-2-enyl)-N-methylthiolan-3-amine
CID 77051739
2-(4-chlorobut-2-enylsulfanyl)-N,N-diethylethanamine
CID 77077523
4-(3-Methylthiomorpholin-4-yl)but-2-ene-1-thiol
CID 80017322
4-[(E)-4-chlorobut-2-enyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885933
4-[2-(Chloromethyl)prop-2-enyl]-3-methylthiomorpholine
CID 103067875
4-[2-(Chloromethyl)prop-2-enyl]-2,3-dimethylthiomorpholine
CID 103067971
(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-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine?
The IUPAC name of 4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine (CID 64681286) is 4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine.
What is the SMILES notation for 4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine?
The canonical SMILES for 4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine is CC1CSCCN1C/C=C/CCl.
What is the InChIKey of 4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine?
The InChIKey is PALABIILFNXKIN-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-9-8-12-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3/b3-2+.
What are the key properties of 4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine?
4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine has a molecular weight of 205.75 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-chlorobut-2-enyl]-3-methylthiomorpholine is sourced from PubChem (CID 64681286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).