4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine

C13H19NO2S2 — CID 81195844

IUPAC4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine
SMILESCC(N)CCS(=O)(=O)CC1Cc2ccccc2S1
InChIInChI=1S/C13H19NO2S2/c1-10(14)6-7-18(15,16)9-12-8-11-4-2-3-5-13(11)17-12/h2-5,10,12H,6-9,14H2,1H3
InChIKeyQSKGAYIPKKWVRG-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.86
Rot. Bonds5

About 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine

4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine (PubChem CID 81195844) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine
PubChem CID81195844
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine
SMILESCC(N)CCS(=O)(=O)CC1Cc2ccccc2S1
InChIInChI=1S/C13H19NO2S2/c1-10(14)6-7-18(15,16)9-12-8-11-4-2-3-5-13(11)17-12/h2-5,10,12H,6-9,14H2,1H3
InChIKeyQSKGAYIPKKWVRG-UHFFFAOYSA-N
XLogP1.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butanoic acid
CID 105354377
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-2-amine
CID 79228415
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methylpentan-2-amine
CID 79223273
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
CID 79404000
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethylpropan-2-amine
CID 79318825
ethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl(propan-2-yl)amino]acetate
CID 79228358
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)-2-fluoroaniline
CID 81193060
(2S)-2-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)propane-1,2-diamine
CID 104867546
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,3-dimethylbutan-1-amine
CID 83159637

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine?
The IUPAC name of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine (CID 81195844) is 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine.
What is the SMILES notation for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine?
The canonical SMILES for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine is CC(N)CCS(=O)(=O)CC1Cc2ccccc2S1.
What is the InChIKey of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine?
The InChIKey is QSKGAYIPKKWVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-10(14)6-7-18(15,16)9-12-8-11-4-2-3-5-13(11)17-12/h2-5,10,12H,6-9,14H2,1H3.
What are the key properties of 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine?
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine has a molecular weight of 285.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfonyl)butan-2-amine is sourced from PubChem (CID 81195844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).