2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene

C13H16S — CID 91324955

IUPAC2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene
SMILESCCC=CC1=C(C)C2C=CC=CC2S1
InChIInChI=1S/C13H16S/c1-3-4-8-12-10(2)11-7-5-6-9-13(11)14-12/h4-9,11,13H,3H2,1-2H3
InChIKeyXXPPEFMDLMIOTL-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.08
Rot. Bonds2

About 2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene

2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene (PubChem CID 91324955) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene
PubChem CID91324955
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene
SMILESCCC=CC1=C(C)C2C=CC=CC2S1
InChIInChI=1S/C13H16S/c1-3-4-8-12-10(2)11-7-5-6-9-13(11)14-12/h4-9,11,13H,3H2,1-2H3
InChIKeyXXPPEFMDLMIOTL-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Tetrahydrobenzo[b]thiophene
CID 18315883
3a,7a-Dihydro-1-benzothiophene
CID 18380278
2,3,3a,7a-Tetrahydro-1-benzothiophene
CID 19417554
Tetrahydrobenzothiophene
CID 19831276
7,7a-Dihydrobenzothiophen
CID 21584106
Benzocycloheptathiophene
CID 87987742
5,6-Trimethylenethiapyran
CID 129785952
4-(Trifluoromethyl)-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54355041
3-Fluoro-2,3,3a,7a-tetrahydro-1-benzothiophene
CID 54560691
5-(Cyclopentylsulfanylmethyl)-2-fluoro-3-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 89434586
5-Fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
CID 123954887
1-Fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 139457569

Frequently Asked Questions

What is the IUPAC name of 2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene?
The IUPAC name of 2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene (CID 91324955) is 2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene.
What is the SMILES notation for 2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene?
The canonical SMILES for 2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene is CCC=CC1=C(C)C2C=CC=CC2S1.
What is the InChIKey of 2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene?
The InChIKey is XXPPEFMDLMIOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-3-4-8-12-10(2)11-7-5-6-9-13(11)14-12/h4-9,11,13H,3H2,1-2H3.
What are the key properties of 2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene?
2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene has a molecular weight of 204.34 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene is sourced from PubChem (CID 91324955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).