5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C16H20O2S — CID 130240126

IUPAC5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESC=C(/C=C\C)c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C16H20O2S/c1-5-6-10(2)14-13(15(17)18)11-9-16(3,4)8-7-12(11)19-14/h5-6H,2,7-9H2,1,3-4H3,(H,17,18)/b6-5-
InChIKeyLWOZRICEQRBBHA-WAYWQWQTSA-N
MW276.40 g/mol
LogP4.55
Rot. Bonds3

About 5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130240126) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130240126
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESC=C(/C=C\C)c1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C16H20O2S/c1-5-6-10(2)14-13(15(17)18)11-9-16(3,4)8-7-12(11)19-14/h5-6H,2,7-9H2,1,3-4H3,(H,17,18)/b6-5-
InChIKeyLWOZRICEQRBBHA-WAYWQWQTSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130240126) is 5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is C=C(/C=C\C)c1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is LWOZRICEQRBBHA-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H20O2S/c1-5-6-10(2)14-13(15(17)18)11-9-16(3,4)8-7-12(11)19-14/h5-6H,2,7-9H2,1,3-4H3,(H,17,18)/b6-5-.
What are the key properties of 5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 276.40 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130240126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).