N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine

C12H16BrNOS — CID 79949843

IUPACN-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine
SMILESCOc1ccc(Br)cc1NC1CSC(C)C1
InChIInChI=1S/C12H16BrNOS/c1-8-5-10(7-16-8)14-11-6-9(13)3-4-12(11)15-2/h3-4,6,8,10,14H,5,7H2,1-2H3
InChIKeyJBDQIDZOOLZZMC-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.76
Rot. Bonds3

About N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine

N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine (PubChem CID 79949843) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine
PubChem CID79949843
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC NameN-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine
SMILESCOc1ccc(Br)cc1NC1CSC(C)C1
InChIInChI=1S/C12H16BrNOS/c1-8-5-10(7-16-8)14-11-6-9(13)3-4-12(11)15-2/h3-4,6,8,10,14H,5,7H2,1-2H3
InChIKeyJBDQIDZOOLZZMC-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-5-methylthiolan-3-amine
CID 79941779
N-(5-bromo-2-methylphenyl)-5-methylthiolan-3-amine
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N-(5-bromo-2-chlorophenyl)-5-methylthiolan-3-amine
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4-(5-bromo-2-methoxyanilino)cyclohexan-1-ol
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N-(2-methoxy-4-nitrophenyl)-5-methylthiolan-3-amine
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CID 63455703
N-(5-bromo-2-methoxyphenyl)-4-ethylcycloheptan-1-amine
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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine (CID 79949843) is N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine is COc1ccc(Br)cc1NC1CSC(C)C1.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine?
The InChIKey is JBDQIDZOOLZZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-8-5-10(7-16-8)14-11-6-9(13)3-4-12(11)15-2/h3-4,6,8,10,14H,5,7H2,1-2H3.
What are the key properties of N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine?
N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine has a molecular weight of 302.24 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine is sourced from PubChem (CID 79949843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).