(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine

C13H18BrNO3S — CID 104518399

IUPAC(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
SMILESCOc1ccc(Br)cc1C(N)C1CCCCS1(=O)=O
InChIInChI=1S/C13H18BrNO3S/c1-18-11-6-5-9(14)8-10(11)13(15)12-4-2-3-7-19(12,16)17/h5-6,8,12-13H,2-4,7,15H2,1H3
InChIKeyHDHDPNFYPFHMQD-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.42
Rot. Bonds3

About (5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine

(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine (PubChem CID 104518399) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
PubChem CID104518399
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
SMILESCOc1ccc(Br)cc1C(N)C1CCCCS1(=O)=O
InChIInChI=1S/C13H18BrNO3S/c1-18-11-6-5-9(14)8-10(11)13(15)12-4-2-3-7-19(12,16)17/h5-6,8,12-13H,2-4,7,15H2,1H3
InChIKeyHDHDPNFYPFHMQD-UHFFFAOYSA-N
XLogP2.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518335
(4,5-dimethoxy-2-methylphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518749
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
[(2,5-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105305124
[(1,1-dioxothian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105303562
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521361
[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105300920
(5-bromo-2-methoxyphenyl)-piperidin-4-ylmethanamine
CID 82308334
1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104545857
4-bromo-2-(1-bromo-2-cyclopropylpropyl)-1-methoxybenzene
CID 83148078
(R)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopentylmethanamine
CID 171208037

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine?
The IUPAC name of (5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine (CID 104518399) is (5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine is COc1ccc(Br)cc1C(N)C1CCCCS1(=O)=O.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine?
The InChIKey is HDHDPNFYPFHMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-18-11-6-5-9(14)8-10(11)13(15)12-4-2-3-7-19(12,16)17/h5-6,8,12-13H,2-4,7,15H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine?
(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine has a molecular weight of 348.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine is sourced from PubChem (CID 104518399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).