3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene

C13H16S — CID 123179453

IUPAC3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene
SMILESC=CCC1=C(C)C2(C)CC=CC=C2S1
InChIInChI=1S/C13H16S/c1-4-7-11-10(2)13(3)9-6-5-8-12(13)14-11/h4-6,8H,1,7,9H2,2-3H3
InChIKeyRENZEMVEZCCMCJ-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.43
Rot. Bonds2

About 3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene

3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene (PubChem CID 123179453) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene.

Molecular Properties

Compound Name3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene
PubChem CID123179453
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene
SMILESC=CCC1=C(C)C2(C)CC=CC=C2S1
InChIInChI=1S/C13H16S/c1-4-7-11-10(2)13(3)9-6-5-8-12(13)14-11/h4-6,8H,1,7,9H2,2-3H3
InChIKeyRENZEMVEZCCMCJ-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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

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CID 91801648
Hexahydro-dimethyldibenzothiophene
CID 129868722
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CID 58245006
6,7,7,7a-Tetramethyl-1-benzothiophene
CID 59419983
(3aS)-3a,5-dimethyl-4H-1-benzothiophene
CID 66806720
3-bromo-4,6-dimethyl-1H-benzo[c][1]benzothiole
CID 68878765
2,6-ditert-butyl-2-methyl-6H-1-benzothiophene
CID 69677220
6-tert-butyl-2-methyl-8H-indeno[2,1-b]thiophene
CID 87678267
(2E,3Z)-2,3-di(ethylidene)-6,7-dihydro-1-benzothiophene
CID 90077181
2-Tert-butyl-5-(2-methylbutan-2-yl)-3-methylidenethiophen-2-ylium
CID 90962471
2-(2-methylbutan-2-yl)-6-(3-methylhept-5-en-3-yl)-4H-thiopyran
CID 91110333
2-But-1-enyl-3-methyl-3a,7a-dihydro-1-benzothiophene
CID 91324955

Frequently Asked Questions

What is the IUPAC name of 3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene?
The IUPAC name of 3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene (CID 123179453) is 3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene.
What is the SMILES notation for 3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene?
The canonical SMILES for 3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene is C=CCC1=C(C)C2(C)CC=CC=C2S1.
What is the InChIKey of 3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene?
The InChIKey is RENZEMVEZCCMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-4-7-11-10(2)13(3)9-6-5-8-12(13)14-11/h4-6,8H,1,7,9H2,2-3H3.
What are the key properties of 3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene?
3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene has a molecular weight of 204.34 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a-dimethyl-2-prop-2-enyl-4H-1-benzothiophene is sourced from PubChem (CID 123179453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).