3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene

C17H22S — CID 91401368

IUPAC3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene
SMILESCC=C(C)Cc1c(C=C(C)C)sc2c1=CCCC=2
InChIInChI=1S/C17H22S/c1-5-13(4)11-15-14-8-6-7-9-16(14)18-17(15)10-12(2)3/h5,8-10H,6-7,11H2,1-4H3
InChIKeyVEBOFBYCIYKKFZ-UHFFFAOYSA-N
MW258.43 g/mol
LogP4.03
Rot. Bonds3

About 3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene

3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene (PubChem CID 91401368) has the molecular formula C17H22S and a molecular weight of 258.43 g/mol. Its IUPAC name is 3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene
PubChem CID91401368
Molecular FormulaC17H22S
Molecular Weight258.43 g/mol
Exact Mass258.14
IUPAC Name3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene
SMILESCC=C(C)Cc1c(C=C(C)C)sc2c1=CCCC=2
InChIInChI=1S/C17H22S/c1-5-13(4)11-15-14-8-6-7-9-16(14)18-17(15)10-12(2)3/h5,8-10H,6-7,11H2,1-4H3
InChIKeyVEBOFBYCIYKKFZ-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-Tetrahydrobenzo[b]thiophene
CID 18315883
1-(1-Pentylsulfanylethenyl)cyclohexene
CID 46909681
5,6-Trimethylenethiapyran
CID 129785952
3,4,7-Trimethyl-2,7a-dihydro-1-benzothiophene
CID 23450672
1-Methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene
CID 59392094
4,5,6-triethyl-2H-thiopyran
CID 69295175
6-Tert-butylsulfanyl-6-(cyclopenta-1,3-dien-1-ylmethyl)-1,3-dimethylcyclohexa-1,3-diene
CID 70015880
1-Cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene
CID 71110721
CID 87676888
CID 87676888
6-tert-butyl-2-methyl-8H-indeno[2,1-b]thiophene
CID 87678267
(3E)-3-(3-methylbut-2-enylidene)-2-propan-2-ylsulfanyl-1-[(E)-prop-1-enyl]cyclohexene
CID 88941907
1-Ethyl-4-methylsulfanylcyclohexa-1,3-diene
CID 89055938

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene?
The IUPAC name of 3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene (CID 91401368) is 3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene.
What is the SMILES notation for 3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene?
The canonical SMILES for 3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene is CC=C(C)Cc1c(C=C(C)C)sc2c1=CCCC=2.
What is the InChIKey of 3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene?
The InChIKey is VEBOFBYCIYKKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22S/c1-5-13(4)11-15-14-8-6-7-9-16(14)18-17(15)10-12(2)3/h5,8-10H,6-7,11H2,1-4H3.
What are the key properties of 3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene?
3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene has a molecular weight of 258.43 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-2-enyl)-2-(2-methylprop-1-enyl)-5,6-dihydro-1-benzothiophene is sourced from PubChem (CID 91401368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).