4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine

C13H20ClNO3S2 — CID 102750581

IUPAC4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine
SMILESCCC1COC(C)CN1S(=O)(=O)c1c(C)csc1CCl
InChIInChI=1S/C13H20ClNO3S2/c1-4-11-7-18-10(3)6-15(11)20(16,17)13-9(2)8-19-12(13)5-14/h8,10-11H,4-7H2,1-3H3
InChIKeyHPHOJBCLPPVJSE-UHFFFAOYSA-N
MW337.89 g/mol
LogP2.98
Rot. Bonds4

About 4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine

4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine (PubChem CID 102750581) has the molecular formula C13H20ClNO3S2 and a molecular weight of 337.89 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine.

Molecular Properties

Compound Name4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine
PubChem CID102750581
Molecular FormulaC13H20ClNO3S2
Molecular Weight337.89 g/mol
Exact Mass337.06
IUPAC Name4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine
SMILESCCC1COC(C)CN1S(=O)(=O)c1c(C)csc1CCl
InChIInChI=1S/C13H20ClNO3S2/c1-4-11-7-18-10(3)6-15(11)20(16,17)13-9(2)8-19-12(13)5-14/h8,10-11H,4-7H2,1-3H3
InChIKeyHPHOJBCLPPVJSE-UHFFFAOYSA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine?
The IUPAC name of 4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine (CID 102750581) is 4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine.
What is the SMILES notation for 4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine?
The canonical SMILES for 4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine is CCC1COC(C)CN1S(=O)(=O)c1c(C)csc1CCl.
What is the InChIKey of 4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine?
The InChIKey is HPHOJBCLPPVJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S2/c1-4-11-7-18-10(3)6-15(11)20(16,17)13-9(2)8-19-12(13)5-14/h8,10-11H,4-7H2,1-3H3.
What are the key properties of 4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine?
4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine has a molecular weight of 337.89 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine is sourced from PubChem (CID 102750581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).