N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine

C13H18BrNO2S — CID 54981971

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine
SMILESCOCc1c(Br)cccc1NC1CCS(=O)CC1
InChIInChI=1S/C13H18BrNO2S/c1-17-9-11-12(14)3-2-4-13(11)15-10-5-7-18(16)8-6-10/h2-4,10,15H,5-9H2,1H3
InChIKeyQUGXPJJTWNZQHI-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.92
Rot. Bonds4

About N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine

N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine (PubChem CID 54981971) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine
PubChem CID54981971
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine
SMILESCOCc1c(Br)cccc1NC1CCS(=O)CC1
InChIInChI=1S/C13H18BrNO2S/c1-17-9-11-12(14)3-2-4-13(11)15-10-5-7-18(16)8-6-10/h2-4,10,15H,5-9H2,1H3
InChIKeyQUGXPJJTWNZQHI-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-N-(2,5-dimethylcyclohexyl)-2-(methoxymethyl)aniline
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N-[3-bromo-2-(methoxymethyl)phenyl]-5-chloro-2,3-dihydro-1H-inden-2-amine
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N-[3-bromo-2-(methoxymethyl)phenyl]-1-azabicyclo[3.2.1]octan-4-amine
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N-[3-bromo-2-(methoxymethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63452223
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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine (CID 54981971) is N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine is COCc1c(Br)cccc1NC1CCS(=O)CC1.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine?
The InChIKey is QUGXPJJTWNZQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-17-9-11-12(14)3-2-4-13(11)15-10-5-7-18(16)8-6-10/h2-4,10,15H,5-9H2,1H3.
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine?
N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine has a molecular weight of 332.26 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]-1-oxothian-4-amine is sourced from PubChem (CID 54981971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).