6-butyl-1-benzothiophene-2-carbaldehyde

C13H14OS — CID 118228972

IUPAC6-butyl-1-benzothiophene-2-carbaldehyde
SMILESCCCCc1ccc2cc(C=O)sc2c1
InChIInChI=1S/C13H14OS/c1-2-3-4-10-5-6-11-8-12(9-14)15-13(11)7-10/h5-9H,2-4H2,1H3
InChIKeyOKVYQJPDBRDHFG-UHFFFAOYSA-N
MW218.32 g/mol
LogP4.06
Rot. Bonds4

About 6-butyl-1-benzothiophene-2-carbaldehyde

6-butyl-1-benzothiophene-2-carbaldehyde (PubChem CID 118228972) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 6-butyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-butyl-1-benzothiophene-2-carbaldehyde
PubChem CID118228972
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name6-butyl-1-benzothiophene-2-carbaldehyde
SMILESCCCCc1ccc2cc(C=O)sc2c1
InChIInChI=1S/C13H14OS/c1-2-3-4-10-5-6-11-8-12(9-14)15-13(11)7-10/h5-9H,2-4H2,1H3
InChIKeyOKVYQJPDBRDHFG-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(aminomethyl)-1-benzothiophene-2-carbaldehyde;methanol
CID 143318419
2-butyl-6-propylnaphthalene
CID 58232616
6-butyl-3-methyl-1,3-benzothiazol-2-one
CID 19913098
2-butyl-6-propylnaphthalene;propane
CID 123540121
5-butyl-2-fluorobenzaldehyde
CID 106659110
4-butyl-2-chlorobenzaldehyde
CID 106659115
3-(6-butylnaphthalen-2-yl)prop-2-enal
CID 176869806
7,19-dibutyl-12,24-dithiahexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(13),2(11),3,5(10),6,8,14(23),15,17(22),18,20-undecaene
CID 102525552
9,23-dibutyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 58426688
3-butylthioxanthen-9-one
CID 122699511
7,19-bis[2-(4-butylphenyl)ethyl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaene
CID 168727279
2-butyltetracene
CID 177478805

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 6-butyl-1-benzothiophene-2-carbaldehyde (CID 118228972) is 6-butyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 6-butyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 6-butyl-1-benzothiophene-2-carbaldehyde is CCCCc1ccc2cc(C=O)sc2c1.
What is the InChIKey of 6-butyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is OKVYQJPDBRDHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-2-3-4-10-5-6-11-8-12(9-14)15-13(11)7-10/h5-9H,2-4H2,1H3.
What are the key properties of 6-butyl-1-benzothiophene-2-carbaldehyde?
6-butyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 218.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 118228972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).