7-(chloromethyl)-1-benzothiophene-4,5-diol

C9H7ClO2S — CID 131191604

IUPAC7-(chloromethyl)-1-benzothiophene-4,5-diol
SMILESOc1cc(CCl)c2sccc2c1O
InChIInChI=1S/C9H7ClO2S/c10-4-5-3-7(11)8(12)6-1-2-13-9(5)6/h1-3,11-12H,4H2
InChIKeyQWERFFKDFCPLLS-UHFFFAOYSA-N
MW214.67 g/mol
LogP3.05
Rot. Bonds1

About 7-(chloromethyl)-1-benzothiophene-4,5-diol

7-(chloromethyl)-1-benzothiophene-4,5-diol (PubChem CID 131191604) has the molecular formula C9H7ClO2S and a molecular weight of 214.67 g/mol. Its IUPAC name is 7-(chloromethyl)-1-benzothiophene-4,5-diol.

Molecular Properties

Compound Name7-(chloromethyl)-1-benzothiophene-4,5-diol
PubChem CID131191604
Molecular FormulaC9H7ClO2S
Molecular Weight214.67 g/mol
Exact Mass213.99
IUPAC Name7-(chloromethyl)-1-benzothiophene-4,5-diol
SMILESOc1cc(CCl)c2sccc2c1O
InChIInChI=1S/C9H7ClO2S/c10-4-5-3-7(11)8(12)6-1-2-13-9(5)6/h1-3,11-12H,4H2
InChIKeyQWERFFKDFCPLLS-UHFFFAOYSA-N
XLogP3.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

7-(chloromethyl)-4,5-difluoro-1-benzothiophene
CID 130786097
5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130898631
[4-amino-7-(chloromethyl)-1-benzothiophen-5-yl]methanol
CID 130803466
[4-chloro-5-(chloromethyl)-1-benzothiophen-7-yl]methanol
CID 130985373
4-chloro-7-(chloromethyl)-1-benzothiophene-5-carbonitrile
CID 130898597
7-(chloromethyl)-5-iodo-4-methoxy-1-benzothiophene
CID 131122640
7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol
CID 131196046
[6-(chloromethyl)-7-iodo-1-benzothiophen-4-yl]methanol
CID 131014412
[4-(chloromethyl)-7-fluoro-1-benzothiophen-5-yl]methanol
CID 131146400
[4-bromo-6-(chloromethyl)-1-benzothiophen-7-yl]methanol
CID 130901103
5-(chloromethyl)-6-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130884429
7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 131053969

Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-1-benzothiophene-4,5-diol?
The IUPAC name of 7-(chloromethyl)-1-benzothiophene-4,5-diol (CID 131191604) is 7-(chloromethyl)-1-benzothiophene-4,5-diol.
What is the SMILES notation for 7-(chloromethyl)-1-benzothiophene-4,5-diol?
The canonical SMILES for 7-(chloromethyl)-1-benzothiophene-4,5-diol is Oc1cc(CCl)c2sccc2c1O.
What is the InChIKey of 7-(chloromethyl)-1-benzothiophene-4,5-diol?
The InChIKey is QWERFFKDFCPLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2S/c10-4-5-3-7(11)8(12)6-1-2-13-9(5)6/h1-3,11-12H,4H2.
What are the key properties of 7-(chloromethyl)-1-benzothiophene-4,5-diol?
7-(chloromethyl)-1-benzothiophene-4,5-diol has a molecular weight of 214.67 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-1-benzothiophene-4,5-diol is sourced from PubChem (CID 131191604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).