N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine

C14H20BrNO2S — CID 104518569

IUPACN-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H20BrNO2S/c1-2-16-14(11-6-8-12(15)9-7-11)13-5-3-4-10-19(13,17)18/h6-9,13-14,16H,2-5,10H2,1H3
InChIKeyMYRLKQUVDOYULX-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.07
Rot. Bonds4

About N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine

N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine (PubChem CID 104518569) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
PubChem CID104518569
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC NameN-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H20BrNO2S/c1-2-16-14(11-6-8-12(15)9-7-11)13-5-3-4-10-19(13,17)18/h6-9,13-14,16H,2-5,10H2,1H3
InChIKeyMYRLKQUVDOYULX-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518557
N-[(2,5-dibromo-4-methylphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104519062
2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
CID 104521284
N-[(4-bromophenyl)-cyclopropylmethyl]ethanamine
CID 43488686
N-[(1,1-dioxothian-2-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 115792931
N-[(2,5-dimethylthiophen-3-yl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518620
2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 104519934
N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519034
N-[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
CID 104518589
N-[cyclohexyl-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 114981214
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
N-[(1,1-dioxothian-2-yl)-(3-methoxypyrazin-2-yl)methyl]ethanamine
CID 105032023

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine (CID 104518569) is N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine is CCNC(c1ccc(Br)cc1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
The InChIKey is MYRLKQUVDOYULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-2-16-14(11-6-8-12(15)9-7-11)13-5-3-4-10-19(13,17)18/h6-9,13-14,16H,2-5,10H2,1H3.
What are the key properties of N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine?
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine has a molecular weight of 346.29 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine is sourced from PubChem (CID 104518569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).