2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine

C11H12ClNO2S — CID 117120188

IUPAC2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
SMILESCC(CN)C1=Cc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C11H12ClNO2S/c1-7(6-13)11-5-8-9(12)3-2-4-10(8)16(11,14)15/h2-5,7H,6,13H2,1H3
InChIKeyAXTLTZQKJHCOTE-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.06
Rot. Bonds2

About 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine

2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine (PubChem CID 117120188) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
PubChem CID117120188
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
SMILESCC(CN)C1=Cc2c(Cl)cccc2S1(=O)=O
InChIInChI=1S/C11H12ClNO2S/c1-7(6-13)11-5-8-9(12)3-2-4-10(8)16(11,14)15/h2-5,7H,6,13H2,1H3
InChIKeyAXTLTZQKJHCOTE-UHFFFAOYSA-N
XLogP2.06
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117120125
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117194411
1-(4-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanol
CID 117120225
2-[3-chloro-2-(fluoromethyl)phenyl]propan-1-amine
CID 117290539
2-(7-chloro-1H-inden-2-yl)propan-1-amine
CID 105461403
4-(2,6-dichlorophenyl)pentan-1-amine
CID 83924946
1-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propan-2-amine
CID 117120144
2-hydroxy-2-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)acetic acid
CID 115071920
2-[2-chloro-6-(trifluoromethyl)phenyl]propan-1-amine
CID 117347970
2-(4-chloro-1-benzofuran-2-yl)propan-1-amine
CID 117119913
2-(7-chloro-1,3-dimethylindol-2-yl)propan-1-amine
CID 83868342
2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117119437

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
The IUPAC name of 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine (CID 117120188) is 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine.
What is the SMILES notation for 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
The canonical SMILES for 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine is CC(CN)C1=Cc2c(Cl)cccc2S1(=O)=O.
What is the InChIKey of 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
The InChIKey is AXTLTZQKJHCOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-7(6-13)11-5-8-9(12)3-2-4-10(8)16(11,14)15/h2-5,7H,6,13H2,1H3.
What are the key properties of 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine?
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine has a molecular weight of 257.74 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 117120188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).