2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol

C9H8ClNOS — CID 112546241

IUPAC2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol
SMILESNCc1sc2c(Cl)cccc2c1O
InChIInChI=1S/C9H8ClNOS/c10-6-3-1-2-5-8(12)7(4-11)13-9(5)6/h1-3,12H,4,11H2
InChIKeyCQJVNIDFCVRMII-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.72
Rot. Bonds1

About 2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol

2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol (PubChem CID 112546241) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol
PubChem CID112546241
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol
SMILESNCc1sc2c(Cl)cccc2c1O
InChIInChI=1S/C9H8ClNOS/c10-6-3-1-2-5-8(12)7(4-11)13-9(5)6/h1-3,12H,4,11H2
InChIKeyCQJVNIDFCVRMII-UHFFFAOYSA-N
XLogP2.72
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethyl)-1-benzothiophene-3,7-diol
CID 112546073
2-(bromomethyl)-3,7-dichloro-1-benzothiophene
CID 131169650
2-(2-aminoethyl)-7-methyl-1-benzothiophen-3-ol
CID 112546008
2-(bromomethyl)-1-benzothiophene-3,7-diol
CID 130969357
(7-chloro-1-benzothiophen-3-yl)methanamine;hydrochloride
CID 155978335
7-chloro-3-(difluoromethyl)-1-benzothiophen-2-ol
CID 131146373
4-bromo-6-chlorodibenzothiophene
CID 54757064
2,3-dibromo-7-chloro-1-benzothiophene
CID 118221624
2,7-dichloro-1-benzothiophene-3-carboxylic acid
CID 130785966
9-chlorodibenzothiophen-4-ol
CID 166591681
1,3,6-trichlorodibenzothiophene
CID 527120
1-(7-chloro-2-methyl-1-benzothiophen-3-yl)propan-2-amine
CID 83912556

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol?
The IUPAC name of 2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol (CID 112546241) is 2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol.
What is the SMILES notation for 2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol?
The canonical SMILES for 2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol is NCc1sc2c(Cl)cccc2c1O.
What is the InChIKey of 2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol?
The InChIKey is CQJVNIDFCVRMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c10-6-3-1-2-5-8(12)7(4-11)13-9(5)6/h1-3,12H,4,11H2.
What are the key properties of 2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol?
2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol has a molecular weight of 213.69 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-7-chloro-1-benzothiophen-3-ol is sourced from PubChem (CID 112546241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).