4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine

C14H20BrNO2S2 — CID 107084331

IUPAC4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(CBr)c(C)c1
InChIInChI=1S/C14H20BrNO2S2/c1-3-20(17,18)14-10-19-7-6-16(14)13-5-4-12(9-15)11(2)8-13/h4-5,8,14H,3,6-7,9-10H2,1-2H3
InChIKeyNYKBCPGLRDXYTP-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.20
Rot. Bonds4

About 4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine

4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine (PubChem CID 107084331) has the molecular formula C14H20BrNO2S2 and a molecular weight of 378.36 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine
PubChem CID107084331
Molecular FormulaC14H20BrNO2S2
Molecular Weight378.36 g/mol
Exact Mass377.01
IUPAC Name4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1c1ccc(CBr)c(C)c1
InChIInChI=1S/C14H20BrNO2S2/c1-3-20(17,18)14-10-19-7-6-16(14)13-5-4-12(9-15)11(2)8-13/h4-5,8,14H,3,6-7,9-10H2,1-2H3
InChIKeyNYKBCPGLRDXYTP-UHFFFAOYSA-N
XLogP3.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine (CID 107084331) is 4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1c1ccc(CBr)c(C)c1.
What is the InChIKey of 4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine?
The InChIKey is NYKBCPGLRDXYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S2/c1-3-20(17,18)14-10-19-7-6-16(14)13-5-4-12(9-15)11(2)8-13/h4-5,8,14H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine?
4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine has a molecular weight of 378.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-3-methylphenyl]-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 107084331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).