1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol

C10H13NOS — CID 112712954

IUPAC1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol
SMILESNCC(O)C1=CC2C=CSC2C=C1
InChIInChI=1S/C10H13NOS/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5,8-10,12H,6,11H2
InChIKeyOKBGUWNGKKYBPB-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.05
Rot. Bonds2

About 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol

1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol (PubChem CID 112712954) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol.

Molecular Properties

Compound Name1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol
PubChem CID112712954
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol
SMILESNCC(O)C1=CC2C=CSC2C=C1
InChIInChI=1S/C10H13NOS/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5,8-10,12H,6,11H2
InChIKeyOKBGUWNGKKYBPB-UHFFFAOYSA-N
XLogP1.05
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol?
The IUPAC name of 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol (CID 112712954) is 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol.
What is the SMILES notation for 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol?
The canonical SMILES for 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol is NCC(O)C1=CC2C=CSC2C=C1.
What is the InChIKey of 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol?
The InChIKey is OKBGUWNGKKYBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5,8-10,12H,6,11H2.
What are the key properties of 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol?
1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol has a molecular weight of 195.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,7a-dihydro-1-benzothiophen-5-yl)-2-aminoethanol is sourced from PubChem (CID 112712954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).