4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine

C12H16BrNOS — CID 6456105

IUPAC4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
SMILESCOc1ccc(CN2CCSCC2)cc1Br
InChIInChI=1S/C12H16BrNOS/c1-15-12-3-2-10(8-11(12)13)9-14-4-6-16-7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeySPRUIEKJYPVPNI-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.01
Rot. Bonds3

About 4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine

4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine (PubChem CID 6456105) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
PubChem CID6456105
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine
SMILESCOc1ccc(CN2CCSCC2)cc1Br
InChIInChI=1S/C12H16BrNOS/c1-15-12-3-2-10(8-11(12)13)9-14-4-6-16-7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeySPRUIEKJYPVPNI-UHFFFAOYSA-N
XLogP3.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931
1-[(3-bromo-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 60969227
1-[(3-bromo-4-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1131781
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115301915
4-(2-bromoethoxy)-1-[(3-bromo-4-methoxyphenyl)methyl]piperidine
CID 82691842
4-[(3-bromo-4-methoxyphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 102745328
(3R)-1-[(3-bromo-4-methoxyphenyl)methyl]-3-methylpiperidine
CID 783360

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine (CID 6456105) is 4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine is COc1ccc(CN2CCSCC2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine?
The InChIKey is SPRUIEKJYPVPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-15-12-3-2-10(8-11(12)13)9-14-4-6-16-7-5-14/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine?
4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine has a molecular weight of 302.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methyl]thiomorpholine is sourced from PubChem (CID 6456105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).