1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane

C15H22BrNOS — CID 114237822

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane
SMILESCOc1ccc(Br)cc1CN1CCCC(SC)CC1
InChIInChI=1S/C15H22BrNOS/c1-18-15-6-5-13(16)10-12(15)11-17-8-3-4-14(19-2)7-9-17/h5-6,10,14H,3-4,7-9,11H2,1-2H3
InChIKeyYNPBLYIIZOCQAF-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.18
Rot. Bonds4

About 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane

1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane (PubChem CID 114237822) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane
PubChem CID114237822
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane
SMILESCOc1ccc(Br)cc1CN1CCCC(SC)CC1
InChIInChI=1S/C15H22BrNOS/c1-18-15-6-5-13(16)10-12(15)11-17-8-3-4-14(19-2)7-9-17/h5-6,10,14H,3-4,7-9,11H2,1-2H3
InChIKeyYNPBLYIIZOCQAF-UHFFFAOYSA-N
XLogP4.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
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1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-amine;hydrochloride
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1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]piperidine
CID 1333767
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 60670302
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691732
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
4-[(5-bromo-2-methoxyphenyl)methyl]thiomorpholine
CID 763011
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
2-[(5-bromo-2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78950366
(3R)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 27267231
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine;hydrochloride
CID 119903802

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane (CID 114237822) is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane is COc1ccc(Br)cc1CN1CCCC(SC)CC1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane?
The InChIKey is YNPBLYIIZOCQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-18-15-6-5-13(16)10-12(15)11-17-8-3-4-14(19-2)7-9-17/h5-6,10,14H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane?
1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane has a molecular weight of 344.32 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane is sourced from PubChem (CID 114237822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).