N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine

C11H16BrNO2S2 — CID 64905985

IUPACN-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16BrNO2S2/c1-2-13-11(9-3-4-10(12)16-9)8-5-6-17(14,15)7-8/h3-4,8,11,13H,2,5-7H2,1H3
InChIKeyZJWXCPGFOWMVJU-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.60
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine

N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 64905985) has the molecular formula C11H16BrNO2S2 and a molecular weight of 338.29 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID64905985
Molecular FormulaC11H16BrNO2S2
Molecular Weight338.29 g/mol
Exact Mass336.98
IUPAC NameN-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H16BrNO2S2/c1-2-13-11(9-3-4-10(12)16-9)8-5-6-17(14,15)7-8/h3-4,8,11,13H,2,5-7H2,1H3
InChIKeyZJWXCPGFOWMVJU-UHFFFAOYSA-N
XLogP2.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
N-[(1,1-dioxothiolan-3-yl)-thiophen-3-ylmethyl]ethanamine
CID 115336829
N-[(5-bromothiophen-2-yl)-(4-butylcyclohexyl)methyl]ethanamine
CID 63501873
N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 66161077
N-[(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 83230319
N-[(5-bromothiophen-2-yl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methyl]ethanamine
CID 107126528
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 115336884
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64903911
(5-bromothiophen-2-yl)-(1,1-dioxothian-4-yl)methanamine
CID 116821436

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 64905985) is N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine is CCNC(c1ccc(Br)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is ZJWXCPGFOWMVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S2/c1-2-13-11(9-3-4-10(12)16-9)8-5-6-17(14,15)7-8/h3-4,8,11,13H,2,5-7H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 338.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 64905985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).