4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol

C9H12ClNOS — CID 83910161

IUPAC4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol
SMILESNCC1(O)CCCc2sc(Cl)cc21
InChIInChI=1S/C9H12ClNOS/c10-8-4-6-7(13-8)2-1-3-9(6,12)5-11/h4,12H,1-3,5,11H2
InChIKeyXTZWBGKBKOSDFP-UHFFFAOYSA-N
MW217.72 g/mol
LogP1.88
Rot. Bonds1

About 4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol

4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol (PubChem CID 83910161) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is 4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol.

Molecular Properties

Compound Name4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol
PubChem CID83910161
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol
SMILESNCC1(O)CCCc2sc(Cl)cc21
InChIInChI=1S/C9H12ClNOS/c10-8-4-6-7(13-8)2-1-3-9(6,12)5-11/h4,12H,1-3,5,11H2
InChIKeyXTZWBGKBKOSDFP-UHFFFAOYSA-N
XLogP1.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol?
The IUPAC name of 4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol (CID 83910161) is 4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol.
What is the SMILES notation for 4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol?
The canonical SMILES for 4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol is NCC1(O)CCCc2sc(Cl)cc21.
What is the InChIKey of 4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol?
The InChIKey is XTZWBGKBKOSDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNOS/c10-8-4-6-7(13-8)2-1-3-9(6,12)5-11/h4,12H,1-3,5,11H2.
What are the key properties of 4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol?
4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol has a molecular weight of 217.72 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-chloro-6,7-dihydro-5H-1-benzothiophen-4-ol is sourced from PubChem (CID 83910161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).