4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine

C16H22BrNOS — CID 70474791

IUPAC4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine
SMILESCC1(c2ccc(Br)cc2CN2CCOCC2)CCCS1
InChIInChI=1S/C16H22BrNOS/c1-16(5-2-10-20-16)15-4-3-14(17)11-13(15)12-18-6-8-19-9-7-18/h3-4,11H,2,5-10,12H2,1H3
InChIKeyVCUGYEXNYGMMMR-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.02
Rot. Bonds3

About 4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine

4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine (PubChem CID 70474791) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine
PubChem CID70474791
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine
SMILESCC1(c2ccc(Br)cc2CN2CCOCC2)CCCS1
InChIInChI=1S/C16H22BrNOS/c1-16(5-2-10-20-16)15-4-3-14(17)11-13(15)12-18-6-8-19-9-7-18/h3-4,11H,2,5-10,12H2,1H3
InChIKeyVCUGYEXNYGMMMR-UHFFFAOYSA-N
XLogP4.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 70566541
4-[(7-bromo-3-methylnaphthalen-2-yl)methyl]morpholine
CID 139210695
5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 79712420
4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine
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CID 82979917
N-[4-bromo-2,6-bis(morpholin-4-ylmethyl)phenyl]acetamide
CID 70622393
5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile
CID 160520064
4-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]morpholine
CID 155546801
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740
4-bromo-2-[(3,3-dimethylmorpholin-4-yl)methyl]phenol
CID 82986046
1-[(5-bromo-2-chlorophenyl)methyl]azetidine
CID 126992141
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine (CID 70474791) is 4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine is CC1(c2ccc(Br)cc2CN2CCOCC2)CCCS1.
What is the InChIKey of 4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine?
The InChIKey is VCUGYEXNYGMMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c1-16(5-2-10-20-16)15-4-3-14(17)11-13(15)12-18-6-8-19-9-7-18/h3-4,11H,2,5-10,12H2,1H3.
What are the key properties of 4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine?
4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine has a molecular weight of 356.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-(2-methylthiolan-2-yl)phenyl]methyl]morpholine is sourced from PubChem (CID 70474791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).