[5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol

C10H10ClNOS — CID 130826434

IUPAC[5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol
SMILESNc1cc(CO)c2sc(CCl)cc2c1
InChIInChI=1S/C10H10ClNOS/c11-4-9-3-6-1-8(12)2-7(5-13)10(6)14-9/h1-3,13H,4-5,12H2
InChIKeyOVPHZENUZFPUQT-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.71
Rot. Bonds2

About [5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol

[5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol (PubChem CID 130826434) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is [5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol.

Molecular Properties

Compound Name[5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol
PubChem CID130826434
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name[5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol
SMILESNc1cc(CO)c2sc(CCl)cc2c1
InChIInChI=1S/C10H10ClNOS/c11-4-9-3-6-1-8(12)2-7(5-13)10(6)14-9/h1-3,13H,4-5,12H2
InChIKeyOVPHZENUZFPUQT-UHFFFAOYSA-N
XLogP2.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-7-iodo-1-benzothiophen-2-yl)methanol
CID 131014314
7-amino-2-(chloromethyl)-1-benzothiophen-6-ol
CID 130803179
[6-bromo-2-(chloromethyl)-1-benzothiophen-5-yl]methanol
CID 130820875
[2-(chloromethyl)-6-iodo-1-benzothiophen-5-yl]methanol
CID 131002183
7-bromo-2-(chloromethyl)-1-benzothiophene-5-carbonitrile
CID 130816528
7-(hydroxymethyl)-2-methyl-1-benzothiophene-5-carbaldehyde
CID 130914820
2-(5-amino-7-sulfanyl-1-benzothiophen-2-yl)acetonitrile
CID 130955728
(7-amino-6-bromo-1-benzothiophen-2-yl)methanol
CID 130805571
(5,7-dibromo-1-benzothiophen-2-yl)methanol
CID 130982936
[5-amino-3-chloro-2-(trifluoromethyl)phenyl]methanol
CID 131094748
2-(chloromethyl)-6-ethyl-1-benzothiophen-5-ol
CID 130969973
2-chloro-1-benzothiophene-5,7-diamine
CID 131080471

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol?
The IUPAC name of [5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol (CID 130826434) is [5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol.
What is the SMILES notation for [5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol?
The canonical SMILES for [5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol is Nc1cc(CO)c2sc(CCl)cc2c1.
What is the InChIKey of [5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol?
The InChIKey is OVPHZENUZFPUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c11-4-9-3-6-1-8(12)2-7(5-13)10(6)14-9/h1-3,13H,4-5,12H2.
What are the key properties of [5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol?
[5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol has a molecular weight of 227.72 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(chloromethyl)-1-benzothiophen-7-yl]methanol is sourced from PubChem (CID 130826434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).