6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde

C12H11ClOS — CID 82374301

IUPAC6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde
SMILESCC(C)c1c(C=O)sc2cc(Cl)ccc12
InChIInChI=1S/C12H11ClOS/c1-7(2)12-9-4-3-8(13)5-10(9)15-11(12)6-14/h3-7H,1-2H3
InChIKeyBOOCLVVPBQGGLF-UHFFFAOYSA-N
MW238.74 g/mol
LogP4.49
Rot. Bonds2

About 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde

6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde (PubChem CID 82374301) has the molecular formula C12H11ClOS and a molecular weight of 238.74 g/mol. Its IUPAC name is 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde
PubChem CID82374301
Molecular FormulaC12H11ClOS
Molecular Weight238.74 g/mol
Exact Mass238.02
IUPAC Name6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde
SMILESCC(C)c1c(C=O)sc2cc(Cl)ccc12
InChIInChI=1S/C12H11ClOS/c1-7(2)12-9-4-3-8(13)5-10(9)15-11(12)6-14/h3-7H,1-2H3
InChIKeyBOOCLVVPBQGGLF-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 118255758
3-bromo-6-chloro-1-benzothiophene-2-carbaldehyde
CID 84743299
3,6-dichloro-2-methyl-1-benzothiophene;ethane
CID 144669158
6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
2,7-dichloro-[1]benzothiolo[3,2-b][1]benzothiole
CID 12549782
3,6-dichloro-2-iodo-1-benzothiophene
CID 131138112
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 54991059
3,6-dichloro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 43418822
6-bromo-3-methyl-1-benzothiophene-2-carbaldehyde
CID 58918001
(3,6-dichloro-1-benzothiophen-2-yl)methanamine
CID 82363899
[(1R)-1-cyanoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2568555
6-chloro-3-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 53014216

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde (CID 82374301) is 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde is CC(C)c1c(C=O)sc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde?
The InChIKey is BOOCLVVPBQGGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClOS/c1-7(2)12-9-4-3-8(13)5-10(9)15-11(12)6-14/h3-7H,1-2H3.
What are the key properties of 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde?
6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde has a molecular weight of 238.74 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-propan-2-yl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 82374301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).