2-butyl-1-benzothiophene

C24H28S2 — CID 70061043

IUPAC2-butyl-1-benzothiophene
SMILESCCCCc1cc2ccccc2s1.CCCCc1cc2ccccc2s1
InChIInChI=1S/2C12H14S/c2*1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h2*4-6,8-9H,2-3,7H2,1H3
InChIKeyUCPOJPSMUDRXAH-UHFFFAOYSA-N
MW380.62 g/mol
LogP8.49
Rot. Bonds6

About 2-butyl-1-benzothiophene

2-butyl-1-benzothiophene (PubChem CID 70061043) has the molecular formula C24H28S2 and a molecular weight of 380.62 g/mol. Its IUPAC name is 2-butyl-1-benzothiophene.

Molecular Properties

Compound Name2-butyl-1-benzothiophene
PubChem CID70061043
Molecular FormulaC24H28S2
Molecular Weight380.62 g/mol
Exact Mass380.16
IUPAC Name2-butyl-1-benzothiophene
SMILESCCCCc1cc2ccccc2s1.CCCCc1cc2ccccc2s1
InChIInChI=1S/2C12H14S/c2*1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h2*4-6,8-9H,2-3,7H2,1H3
InChIKeyUCPOJPSMUDRXAH-UHFFFAOYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-benzothiophen-2-yl)propan-1-ol;ethane
CID 143234864
(1S,2R,3S)-3-[3-(1-benzothiophen-2-yl)propyl]-2-heptylcyclopentan-1-ol
CID 134386792
2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-benzothiophene
CID 71418336
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
2-(ethylsulfonylmethyl)-1-benzothiophene
CID 117172797
2-(ethoxymethyl)-1-benzothiophene
CID 89227680
1-benzothiophen-2-ylmethyl(ethyl)azanium
CID 7175906
2-(fluoromethyl)-1-benzothiophene
CID 119085404
2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid
CID 144709534
1-benzothiophen-2-ylmethanamine;hydroiodide
CID 175928794
6,18-didecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411235
6,18-di(undecyl)-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411231

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-benzothiophene?
The IUPAC name of 2-butyl-1-benzothiophene (CID 70061043) is 2-butyl-1-benzothiophene.
What is the SMILES notation for 2-butyl-1-benzothiophene?
The canonical SMILES for 2-butyl-1-benzothiophene is CCCCc1cc2ccccc2s1.CCCCc1cc2ccccc2s1.
What is the InChIKey of 2-butyl-1-benzothiophene?
The InChIKey is UCPOJPSMUDRXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14S/c2*1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h2*4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 2-butyl-1-benzothiophene?
2-butyl-1-benzothiophene has a molecular weight of 380.62 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-benzothiophene is sourced from PubChem (CID 70061043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).