N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine

C13H16ClNO2S — CID 19429650

IUPACN-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine
SMILESCCCCNCC1=Cc2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C13H16ClNO2S/c1-2-3-6-15-9-12-7-10-4-5-11(14)8-13(10)18(12,16)17/h4-5,7-8,15H,2-3,6,9H2,1H3
InChIKeyHESTUSOWISNDBM-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.86
Rot. Bonds5

About N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine

N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine (PubChem CID 19429650) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine
PubChem CID19429650
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC NameN-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine
SMILESCCCCNCC1=Cc2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C13H16ClNO2S/c1-2-3-6-15-9-12-7-10-4-5-11(14)8-13(10)18(12,16)17/h4-5,7-8,15H,2-3,6,9H2,1H3
InChIKeyHESTUSOWISNDBM-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.86
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-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid
CID 163328902
N-[(5-chloro-1H-indol-2-yl)methyl]butan-1-amine
CID 134859783
2-(butylamino)-N-(2,4-dichlorophenyl)acetamide
CID 54815344
5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117176148
N-[(2-butyl-4-chlorophenyl)methyl]propan-1-amine
CID 106659194
N-[[3,5-bis(butylaminomethyl)phenyl]methyl]butan-1-amine
CID 10592779
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine?
The IUPAC name of N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine (CID 19429650) is N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine is CCCCNCC1=Cc2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine?
The InChIKey is HESTUSOWISNDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-2-3-6-15-9-12-7-10-4-5-11(14)8-13(10)18(12,16)17/h4-5,7-8,15H,2-3,6,9H2,1H3.
What are the key properties of N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine?
N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine has a molecular weight of 285.80 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 19429650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).