6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde

C10H7ClO2S — CID 130792151

IUPAC6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1c(Cl)cc(CO)c2ccsc12
InChIInChI=1S/C10H7ClO2S/c11-9-3-6(4-12)7-1-2-14-10(7)8(9)5-13/h1-3,5,12H,4H2
InChIKeyMKQSFHCSMZSXQN-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.86
Rot. Bonds2

About 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde

6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde (PubChem CID 130792151) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde.

Molecular Properties

Compound Name6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
PubChem CID130792151
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
SMILESO=Cc1c(Cl)cc(CO)c2ccsc12
InChIInChI=1S/C10H7ClO2S/c11-9-3-6(4-12)7-1-2-14-10(7)8(9)5-13/h1-3,5,12H,4H2
InChIKeyMKQSFHCSMZSXQN-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-7-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130866354
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130884788
7-amino-4-(hydroxymethyl)-1-benzothiophene-6-carbaldehyde
CID 130816485
6-chloro-4-(hydroxymethyl)-2,3-dimethoxybenzaldehyde
CID 84693990
(7-chloro-4-iodo-1-benzothiophen-5-yl)methanol
CID 131031169
5-chloro-6-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130956878
5-(chloromethyl)-7-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130898631
(6,7-difluoro-1-benzothiophen-4-yl)methanol
CID 130877241
[6-(chloromethyl)-7-iodo-1-benzothiophen-4-yl]methanol
CID 131014412
6-(bromomethyl)-4-(hydroxymethyl)-1-benzothiophen-7-ol
CID 131053577
[6-bromo-7-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 130820878
(2-chlorothiophen-3-yl)methanol
CID 18938072

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The IUPAC name of 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde (CID 130792151) is 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde.
What is the SMILES notation for 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The canonical SMILES for 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde is O=Cc1c(Cl)cc(CO)c2ccsc12.
What is the InChIKey of 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
The InChIKey is MKQSFHCSMZSXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c11-9-3-6(4-12)7-1-2-14-10(7)8(9)5-13/h1-3,5,12H,4H2.
What are the key properties of 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde?
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde has a molecular weight of 226.68 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde is sourced from PubChem (CID 130792151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).