3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine

C12H14ClNO2S — CID 117195887

IUPAC3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=Cc2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C12H14ClNO2S/c1-14-6-2-3-11-7-9-4-5-10(13)8-12(9)17(11,15)16/h4-5,7-8,14H,2-3,6H2,1H3
InChIKeyRCAYQEXGBKYUTI-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.47
Rot. Bonds4

About 3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine

3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine (PubChem CID 117195887) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
PubChem CID117195887
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=Cc2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C12H14ClNO2S/c1-14-6-2-3-11-7-9-4-5-10(13)8-12(9)17(11,15)16/h4-5,7-8,14H,2-3,6H2,1H3
InChIKeyRCAYQEXGBKYUTI-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117195882
N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine
CID 19429650
2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196017
(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol
CID 117179652
3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196248
3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 117196783
N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine
CID 19429658
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117194411
(5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol
CID 117121311
3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117121401
5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117176148
5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide
CID 117176118

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine (CID 117195887) is 3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine is CNCCCC1=Cc2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The InChIKey is RCAYQEXGBKYUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-14-6-2-3-11-7-9-4-5-10(13)8-12(9)17(11,15)16/h4-5,7-8,14H,2-3,6H2,1H3.
What are the key properties of 3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine has a molecular weight of 271.77 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 117195887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).