4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine

C14H20BrNO3S2 — CID 66378294

IUPAC4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1Cc1cc(OC)ccc1Br
InChIInChI=1S/C14H20BrNO3S2/c1-3-21(17,18)14-10-20-7-6-16(14)9-11-8-12(19-2)4-5-13(11)15/h4-5,8,14H,3,6-7,9-10H2,1-2H3
InChIKeyKBIOYYOMCFCVFG-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.77
Rot. Bonds5

About 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine

4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine (PubChem CID 66378294) has the molecular formula C14H20BrNO3S2 and a molecular weight of 394.36 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine
PubChem CID66378294
Molecular FormulaC14H20BrNO3S2
Molecular Weight394.36 g/mol
Exact Mass393.01
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine
SMILESCCS(=O)(=O)C1CSCCN1Cc1cc(OC)ccc1Br
InChIInChI=1S/C14H20BrNO3S2/c1-3-21(17,18)14-10-20-7-6-16(14)9-11-8-12(19-2)4-5-13(11)15/h4-5,8,14H,3,6-7,9-10H2,1-2H3
InChIKeyKBIOYYOMCFCVFG-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 65326810
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
[1-[(2-bromo-5-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 116637167
4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylmorpholine
CID 65326745
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180750
1-[(2-bromo-5-methoxyphenyl)methyl]-2-methylpiperazine
CID 65323068
ethyl 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 115539044
4-(2-bromoethyl)-3-ethylsulfonylthiomorpholine
CID 66375585
5-[(2-bromo-5-methoxyphenyl)methyl]-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 65326163
4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione
CID 66067035
methyl 2-[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 65327147
[1-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylpiperidin-2-yl]methanamine
CID 103353134

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine (CID 66378294) is 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine is CCS(=O)(=O)C1CSCCN1Cc1cc(OC)ccc1Br.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine?
The InChIKey is KBIOYYOMCFCVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S2/c1-3-21(17,18)14-10-20-7-6-16(14)9-11-8-12(19-2)4-5-13(11)15/h4-5,8,14H,3,6-7,9-10H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine?
4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine has a molecular weight of 394.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylsulfonylthiomorpholine is sourced from PubChem (CID 66378294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).