5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene

C13H20S — CID 130240608

IUPAC5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene
SMILESC=C(C)C1CSC2=C1CC(C)(C)CC2
InChIInChI=1S/C13H20S/c1-9(2)11-8-14-12-5-6-13(3,4)7-10(11)12/h11H,1,5-8H2,2-4H3
InChIKeyHFFRRLBXGXDAFJ-UHFFFAOYSA-N
MW208.37 g/mol
LogP4.39
Rot. Bonds1

About 5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene

5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene (PubChem CID 130240608) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is 5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene.

Molecular Properties

Compound Name5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene
PubChem CID130240608
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene
SMILESC=C(C)C1CSC2=C1CC(C)(C)CC2
InChIInChI=1S/C13H20S/c1-9(2)11-8-14-12-5-6-13(3,4)7-10(11)12/h11H,1,5-8H2,2-4H3
InChIKeyHFFRRLBXGXDAFJ-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene?
The IUPAC name of 5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene (CID 130240608) is 5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene.
What is the SMILES notation for 5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene?
The canonical SMILES for 5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene is C=C(C)C1CSC2=C1CC(C)(C)CC2.
What is the InChIKey of 5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene?
The InChIKey is HFFRRLBXGXDAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20S/c1-9(2)11-8-14-12-5-6-13(3,4)7-10(11)12/h11H,1,5-8H2,2-4H3.
What are the key properties of 5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene?
5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene has a molecular weight of 208.37 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-prop-1-en-2-yl-3,4,6,7-tetrahydro-2H-1-benzothiophene is sourced from PubChem (CID 130240608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).