3-hexyl-1-benzothiophene

C14H18S — CID 15497922

IUPAC3-hexyl-1-benzothiophene
SMILESCCCCCCc1csc2ccccc12
InChIInChI=1S/C14H18S/c1-2-3-4-5-8-12-11-15-14-10-7-6-9-13(12)14/h6-7,9-11H,2-5,8H2,1H3
InChIKeyONOBDDQMSNXXSZ-UHFFFAOYSA-N
MW218.37 g/mol
LogP5.02
Rot. Bonds5

About 3-hexyl-1-benzothiophene

3-hexyl-1-benzothiophene (PubChem CID 15497922) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is 3-hexyl-1-benzothiophene.

Molecular Properties

Compound Name3-hexyl-1-benzothiophene
PubChem CID15497922
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Name3-hexyl-1-benzothiophene
SMILESCCCCCCc1csc2ccccc12
InChIInChI=1S/C14H18S/c1-2-3-4-5-8-12-11-15-14-10-7-6-9-13(12)14/h6-7,9-11H,2-5,8H2,1H3
InChIKeyONOBDDQMSNXXSZ-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1-benzothiophene?
The IUPAC name of 3-hexyl-1-benzothiophene (CID 15497922) is 3-hexyl-1-benzothiophene.
What is the SMILES notation for 3-hexyl-1-benzothiophene?
The canonical SMILES for 3-hexyl-1-benzothiophene is CCCCCCc1csc2ccccc12.
What is the InChIKey of 3-hexyl-1-benzothiophene?
The InChIKey is ONOBDDQMSNXXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-2-3-4-5-8-12-11-15-14-10-7-6-9-13(12)14/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of 3-hexyl-1-benzothiophene?
3-hexyl-1-benzothiophene has a molecular weight of 218.37 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1-benzothiophene is sourced from PubChem (CID 15497922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).