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

C9H16ClNO2S2 — CID 77135848

IUPAC4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1CC=CCCl
InChIInChI=1S/C9H16ClNO2S2/c1-15(12,13)9-8-14-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3
InChIKeyIOHPOEHORAQGKC-UHFFFAOYSA-N
MW269.82 g/mol
LogP1.20
Rot. Bonds4

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

4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine (PubChem CID 77135848) has the molecular formula C9H16ClNO2S2 and a molecular weight of 269.82 g/mol. Its IUPAC name is 4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine
PubChem CID77135848
Molecular FormulaC9H16ClNO2S2
Molecular Weight269.82 g/mol
Exact Mass269.03
IUPAC Name4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1CC=CCCl
InChIInChI=1S/C9H16ClNO2S2/c1-15(12,13)9-8-14-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3
InChIKeyIOHPOEHORAQGKC-UHFFFAOYSA-N
XLogP1.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 51.20
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-methylsulfonylthiomorpholine?
The IUPAC name of 4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine (CID 77135848) is 4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1CC=CCCl.
What is the InChIKey of 4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine?
The InChIKey is IOHPOEHORAQGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S2/c1-15(12,13)9-8-14-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8H2,1H3.
What are the key properties of 4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine?
4-(4-chlorobut-2-enyl)-3-methylsulfonylthiomorpholine has a molecular weight of 269.82 g/mol, XLogP of 1.20, 4 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-methylsulfonylthiomorpholine is sourced from PubChem (CID 77135848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).