[3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol

C10H10ClNOS — CID 130914343

IUPAC[3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol
SMILESNc1csc2c(CCl)c(CO)ccc12
InChIInChI=1S/C10H10ClNOS/c11-3-8-6(4-13)1-2-7-9(12)5-14-10(7)8/h1-2,5,13H,3-4,12H2
InChIKeySTCZSIVHYRWLAX-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.71
Rot. Bonds2

About [3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol

[3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol (PubChem CID 130914343) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is [3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol.

Molecular Properties

Compound Name[3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol
PubChem CID130914343
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name[3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol
SMILESNc1csc2c(CCl)c(CO)ccc12
InChIInChI=1S/C10H10ClNOS/c11-3-8-6(4-13)1-2-7-9(12)5-14-10(7)8/h1-2,5,13H,3-4,12H2
InChIKeySTCZSIVHYRWLAX-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'}

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Related Compounds

3-amino-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130901235
7-(chloromethyl)-6-ethyl-1-benzothiophen-3-ol
CID 130987982
[7-(bromomethyl)-3-fluoro-1-benzothiophen-6-yl]methanol
CID 130878455
(6-amino-3-fluoro-1-benzothiophen-7-yl)methanol
CID 130788571
(3-bromo-7-chloro-1-benzothiophen-6-yl)methanol
CID 130792540
[4-amino-5-(chloromethyl)-1-benzothiophen-6-yl]methanol
CID 130803320
3-amino-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130839642
[6-bromo-7-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 130820878
7-(chloromethyl)-6-iodo-1-benzothiophen-3-ol
CID 130971126
(7-amino-3-sulfanyl-1-benzothiophen-4-yl)methanol
CID 130955601
3-amino-7-methyl-1-benzothiophen-6-ol
CID 131096676
3-chloro-6-(chloromethyl)-7-ethyl-1-benzothiophene
CID 130985190

Frequently Asked Questions

What is the IUPAC name of [3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol?
The IUPAC name of [3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol (CID 130914343) is [3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol.
What is the SMILES notation for [3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol?
The canonical SMILES for [3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol is Nc1csc2c(CCl)c(CO)ccc12.
What is the InChIKey of [3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol?
The InChIKey is STCZSIVHYRWLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c11-3-8-6(4-13)1-2-7-9(12)5-14-10(7)8/h1-2,5,13H,3-4,12H2.
What are the key properties of [3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol?
[3-amino-7-(chloromethyl)-1-benzothiophen-6-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 [3-amino-7-(chloromethyl)-1-benzothiophen-6-yl]methanol is sourced from PubChem (CID 130914343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).