[4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol

C11H15NOS — CID 112713769

IUPAC[4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
SMILESNCCC1=CC=CC2SC(CO)=CC12
InChIInChI=1S/C11H15NOS/c12-5-4-8-2-1-3-11-10(8)6-9(7-13)14-11/h1-3,6,10-11,13H,4-5,7,12H2
InChIKeyKOMHNCVSPUKINR-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.44
Rot. Bonds3

About [4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol

[4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol (PubChem CID 112713769) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is [4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol.

Molecular Properties

Compound Name[4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
PubChem CID112713769
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name[4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
SMILESNCCC1=CC=CC2SC(CO)=CC12
InChIInChI=1S/C11H15NOS/c12-5-4-8-2-1-3-11-10(8)6-9(7-13)14-11/h1-3,6,10-11,13H,4-5,7,12H2
InChIKeyKOMHNCVSPUKINR-UHFFFAOYSA-N
XLogP1.44
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Amino-1-[5-(cyclopentylmethylsulfanyl)cyclohexa-1,5-dien-1-yl]propan-1-ol
CID 90772643
[7-(Aminomethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
CID 112712948
[6-(Aminomethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
CID 112712949
[5-(Aminomethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
CID 112712950
[4-(Aminomethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
CID 112712951
1-(3a,7a-Dihydro-1-benzothiophen-7-yl)-2-aminoethanol
CID 112712952
1-(3a,7a-Dihydro-1-benzothiophen-4-yl)-2-aminoethanol
CID 112712955
[7-(2-Aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
CID 112713766
[6-(2-Aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
CID 112713767
[5-(2-Aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol
CID 112713768

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol?
The IUPAC name of [4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol (CID 112713769) is [4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol.
What is the SMILES notation for [4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol?
The canonical SMILES for [4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol is NCCC1=CC=CC2SC(CO)=CC12.
What is the InChIKey of [4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol?
The InChIKey is KOMHNCVSPUKINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c12-5-4-8-2-1-3-11-10(8)6-9(7-13)14-11/h1-3,6,10-11,13H,4-5,7,12H2.
What are the key properties of [4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol?
[4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol has a molecular weight of 209.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)-3a,7a-dihydro-1-benzothiophen-2-yl]methanol is sourced from PubChem (CID 112713769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).