[6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol

C10H10ClNOS — CID 130877236

IUPAC[6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol
SMILESNc1cc2scc(CO)c2cc1CCl
InChIInChI=1S/C10H10ClNOS/c11-3-6-1-8-7(4-13)5-14-10(8)2-9(6)12/h1-2,5,13H,3-4,12H2
InChIKeyQTNMAQCPDIGMHC-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.71
Rot. Bonds2

About [6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol

[6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol (PubChem CID 130877236) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is [6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol.

Molecular Properties

Compound Name[6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol
PubChem CID130877236
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name[6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol
SMILESNc1cc2scc(CO)c2cc1CCl
InChIInChI=1S/C10H10ClNOS/c11-3-6-1-8-7(4-13)5-14-10(8)2-9(6)12/h1-2,5,13H,3-4,12H2
InChIKeyQTNMAQCPDIGMHC-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

6-(chloromethyl)-3-fluoro-1-benzothiophen-5-amine
CID 131145928
(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
3-(hydroxymethyl)-5-iodo-1-benzothiophene-6-carbaldehyde
CID 130913386
(6-fluoro-1-benzothiophen-3-yl)methanol
CID 71649882
[4-amino-5-(chloromethyl)-1-benzothiophen-6-yl]methanol
CID 130803320
3-bromo-6-chloro-5-(chloromethyl)-1-benzothiophene
CID 131138182
(6-chloro-3-methylsulfanyl-1-benzothiophen-5-yl)methanol
CID 130988003
[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol
CID 130803466
[7-amino-5-(bromomethyl)-1-benzothiophen-3-yl]methanol
CID 131191545
[3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol
CID 130914343
2-[3-(hydroxymethyl)-1-benzothiophen-5-yl]acetic acid
CID 174463090
6-(chloromethyl)-1-benzothiophene-2,5-diamine
CID 130788528

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol?
The IUPAC name of [6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol (CID 130877236) is [6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol.
What is the SMILES notation for [6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol?
The canonical SMILES for [6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol is Nc1cc2scc(CO)c2cc1CCl.
What is the InChIKey of [6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol?
The InChIKey is QTNMAQCPDIGMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c11-3-6-1-8-7(4-13)5-14-10(8)2-9(6)12/h1-2,5,13H,3-4,12H2.
What are the key properties of [6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol?
[6-amino-5-(chloromethyl)-1-benzothiophen-3-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 [6-amino-5-(chloromethyl)-1-benzothiophen-3-yl]methanol is sourced from PubChem (CID 130877236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).