4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine

C10H18ClNO2S2 — CID 77135717

IUPAC4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1CC=CCCl
InChIInChI=1S/C10H18ClNO2S2/c1-2-16(13,14)10-9-15-8-7-12(10)6-4-3-5-11/h3-4,10H,2,5-9H2,1H3
InChIKeyDNFVUMJEAXNOJX-UHFFFAOYSA-N
MW283.85 g/mol
LogP1.59
Rot. Bonds5

About 4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine

4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine (PubChem CID 77135717) has the molecular formula C10H18ClNO2S2 and a molecular weight of 283.85 g/mol. Its IUPAC name is 4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine
PubChem CID77135717
Molecular FormulaC10H18ClNO2S2
Molecular Weight283.85 g/mol
Exact Mass283.05
IUPAC Name4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1CC=CCCl
InChIInChI=1S/C10H18ClNO2S2/c1-2-16(13,14)10-9-15-8-7-12(10)6-4-3-5-11/h3-4,10H,2,5-9H2,1H3
InChIKeyDNFVUMJEAXNOJX-UHFFFAOYSA-N
XLogP1.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.85
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine (CID 77135717) is 4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1CC=CCCl.
What is the InChIKey of 4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine?
The InChIKey is DNFVUMJEAXNOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2S2/c1-2-16(13,14)10-9-15-8-7-12(10)6-4-3-5-11/h3-4,10H,2,5-9H2,1H3.
What are the key properties of 4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine?
4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine has a molecular weight of 283.85 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-enyl)-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 77135717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).