2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol

C14H21NO3S — CID 106506394

IUPAC2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol
SMILESCCCC(CN)(CO)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H21NO3S/c1-2-7-14(9-15,10-16)12-8-19(17,18)13-6-4-3-5-11(12)13/h3-6,12,16H,2,7-10,15H2,1H3
InChIKeyJQUXVDBXZDZEEB-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.29
Rot. Bonds5

About 2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol

2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol (PubChem CID 106506394) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol
PubChem CID106506394
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol
SMILESCCCC(CN)(CO)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H21NO3S/c1-2-7-14(9-15,10-16)12-8-19(17,18)13-6-4-3-5-11(12)13/h3-6,12,16H,2,7-10,15H2,1H3
InChIKeyJQUXVDBXZDZEEB-UHFFFAOYSA-N
XLogP1.29
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol (CID 106506394) is 2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol is CCCC(CN)(CO)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol?
The InChIKey is JQUXVDBXZDZEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-7-14(9-15,10-16)12-8-19(17,18)13-6-4-3-5-11(12)13/h3-6,12,16H,2,7-10,15H2,1H3.
What are the key properties of 2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol?
2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol has a molecular weight of 283.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentan-1-ol is sourced from PubChem (CID 106506394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).