5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde

C10H7ClO2S — CID 131030809

IUPAC5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1c(Cl)ccc2sc(CO)cc12
InChIInChI=1S/C10H7ClO2S/c11-9-1-2-10-7(8(9)5-13)3-6(4-12)14-10/h1-3,5,12H,4H2
InChIKeyVHJIDOKSRMHAQD-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.86
Rot. Bonds2

About 5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde

5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde (PubChem CID 131030809) has the molecular formula C10H7ClO2S and a molecular weight of 226.68 g/mol. Its IUPAC name is 5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde.

Molecular Properties

Compound Name5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde
PubChem CID131030809
Molecular FormulaC10H7ClO2S
Molecular Weight226.68 g/mol
Exact Mass225.99
IUPAC Name5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde
SMILESO=Cc1c(Cl)ccc2sc(CO)cc12
InChIInChI=1S/C10H7ClO2S/c11-9-1-2-10-7(8(9)5-13)3-6(4-12)14-10/h1-3,5,12H,4H2
InChIKeyVHJIDOKSRMHAQD-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

2-(bromomethyl)-5-hydroxy-1-benzothiophene-4-carbaldehyde
CID 130971636
(4,5-dimethyl-1-benzothiophen-2-yl)methanol
CID 131190841
(4-chloro-6-sulfanyl-1-benzothiophen-2-yl)methanol
CID 130792451
(5-chloro-1-benzothiophen-2-yl)methanol
CID 23340421
(4-iodo-5-sulfanyl-1-benzothiophen-2-yl)methanol
CID 131123417
2-chloronaphthalene-1-carbaldehyde
CID 19065818
(6-chloro-4-ethyl-1-benzothiophen-2-yl)methanol
CID 131080320
2-(hydroxymethyl)thiochromen-4-one
CID 66937671
(4-bromo-1-benzothiophen-2-yl)methanol
CID 13466536
(5-chloro-2-iodo-1-benzothiophen-4-yl)methanol
CID 131031157
(4-methylsulfanyl-5-sulfanyl-1-benzothiophen-2-yl)methanol
CID 130855375
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbaldehyde
CID 130792151

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde?
The IUPAC name of 5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde (CID 131030809) is 5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde.
What is the SMILES notation for 5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde?
The canonical SMILES for 5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde is O=Cc1c(Cl)ccc2sc(CO)cc12.
What is the InChIKey of 5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde?
The InChIKey is VHJIDOKSRMHAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO2S/c11-9-1-2-10-7(8(9)5-13)3-6(4-12)14-10/h1-3,5,12H,4H2.
What are the key properties of 5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde?
5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-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 5-chloro-2-(hydroxymethyl)-1-benzothiophene-4-carbaldehyde is sourced from PubChem (CID 131030809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).