(4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol

C9H11NOS — CID 112712356

IUPAC(4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol
SMILESNC1=CC=CC2SC(CO)=CC12
InChIInChI=1S/C9H11NOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,7,9,11H,5,10H2
InChIKeyBPYYHFGSESQAOL-UHFFFAOYSA-N
MW181.26 g/mol
LogP1.01
Rot. Bonds1

About (4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol

(4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol (PubChem CID 112712356) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is (4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol
PubChem CID112712356
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name(4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol
SMILESNC1=CC=CC2SC(CO)=CC12
InChIInChI=1S/C9H11NOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,7,9,11H,5,10H2
InChIKeyBPYYHFGSESQAOL-UHFFFAOYSA-N
XLogP1.01
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(7-Amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol
CID 112712353
(6-Amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol
CID 112712354
(5-Amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol
CID 112712355
[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-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol?
The IUPAC name of (4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol (CID 112712356) is (4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol?
The canonical SMILES for (4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol is NC1=CC=CC2SC(CO)=CC12.
What is the InChIKey of (4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol?
The InChIKey is BPYYHFGSESQAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c10-8-2-1-3-9-7(8)4-6(5-11)12-9/h1-4,7,9,11H,5,10H2.
What are the key properties of (4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol?
(4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol has a molecular weight of 181.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3a,7a-dihydro-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 112712356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).