7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde

C10H7ClOS2 — CID 130956451

IUPAC7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1cc(Cl)c2sc(C=O)cc2c1
InChIInChI=1S/C10H7ClOS2/c1-13-7-2-6-3-8(5-12)14-10(6)9(11)4-7/h2-5H,1H3
InChIKeySZQJECTXTCLLFX-UHFFFAOYSA-N
MW242.75 g/mol
LogP4.09
Rot. Bonds2

About 7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde

7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130956451) has the molecular formula C10H7ClOS2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID130956451
Molecular FormulaC10H7ClOS2
Molecular Weight242.75 g/mol
Exact Mass241.96
IUPAC Name7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde
SMILESCSc1cc(Cl)c2sc(C=O)cc2c1
InChIInChI=1S/C10H7ClOS2/c1-13-7-2-6-3-8(5-12)14-10(6)9(11)4-7/h2-5H,1H3
InChIKeySZQJECTXTCLLFX-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-7-chloro-1-benzothiophene-2-carbaldehyde
CID 131030906
2,6-dichloro-4-methylsulfanylbenzaldehyde
CID 87864028
6-bromo-7-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 130951685
4-hydroxy-6-methylsulfanyl-1-benzothiophene-2-carbaldehyde
CID 131122803
2-chloro-5-methylsulfanyl-1-benzothiophen-7-ol
CID 130985425
2-chloro-7-ethyl-5-methylsulfanyl-1-benzothiophene
CID 130969913
7-chloro-6-hydroxy-1-benzothiophene-2-carbaldehyde
CID 130926436
7-fluoro-5-iodo-1-benzothiophene-2-carbaldehyde
CID 131098249
6-chlorothieno[2,3-b]pyridine-2-carbaldehyde;methanol
CID 177202395
5-methyl-4-methylsulfanylthiophene-2-carbaldehyde
CID 123544567
5-methylsulfanylbenzene-1,3-dicarbaldehyde
CID 88958791
2-methyl-5-methylsulfanyl-1-benzothiophen-7-ol
CID 131001451

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde (CID 130956451) is 7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde is CSc1cc(Cl)c2sc(C=O)cc2c1.
What is the InChIKey of 7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is SZQJECTXTCLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClOS2/c1-13-7-2-6-3-8(5-12)14-10(6)9(11)4-7/h2-5H,1H3.
What are the key properties of 7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde?
7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 242.75 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methylsulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130956451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).