2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde

C16H19ClOS — CID 138984689

IUPAC2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde
SMILESCC(C)(CCCCCl)c1sc2ccccc2c1C=O
InChIInChI=1S/C16H19ClOS/c1-16(2,9-5-6-10-17)15-13(11-18)12-7-3-4-8-14(12)19-15/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyGHCAZXAJSANBEQ-UHFFFAOYSA-N
MW294.85 g/mol
LogP5.40
Rot. Bonds6

About 2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde

2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde (PubChem CID 138984689) has the molecular formula C16H19ClOS and a molecular weight of 294.85 g/mol. Its IUPAC name is 2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde.

Molecular Properties

Compound Name2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde
PubChem CID138984689
Molecular FormulaC16H19ClOS
Molecular Weight294.85 g/mol
Exact Mass294.08
IUPAC Name2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde
SMILESCC(C)(CCCCCl)c1sc2ccccc2c1C=O
InChIInChI=1S/C16H19ClOS/c1-16(2,9-5-6-10-17)15-13(11-18)12-7-3-4-8-14(12)19-15/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyGHCAZXAJSANBEQ-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.85
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde?
The IUPAC name of 2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde (CID 138984689) is 2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde.
What is the SMILES notation for 2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde?
The canonical SMILES for 2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde is CC(C)(CCCCCl)c1sc2ccccc2c1C=O.
What is the InChIKey of 2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde?
The InChIKey is GHCAZXAJSANBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClOS/c1-16(2,9-5-6-10-17)15-13(11-18)12-7-3-4-8-14(12)19-15/h3-4,7-8,11H,5-6,9-10H2,1-2H3.
What are the key properties of 2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde?
2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde has a molecular weight of 294.85 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-methylhexan-2-yl)-1-benzothiophene-3-carbaldehyde is sourced from PubChem (CID 138984689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).