(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate

C15H16O2S — CID 881438

IUPAC(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate
SMILESCc1cc(OC(=O)c2cccs2)ccc1C(C)C
InChIInChI=1S/C15H16O2S/c1-10(2)13-7-6-12(9-11(13)3)17-15(16)14-5-4-8-18-14/h4-10H,1-3H3
InChIKeyNYGRGABSUKAOHA-UHFFFAOYSA-N
MW260.36 g/mol
LogP4.40
Rot. Bonds3

About (3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate

(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate (PubChem CID 881438) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is (3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate
PubChem CID881438
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Name(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate
SMILESCc1cc(OC(=O)c2cccs2)ccc1C(C)C
InChIInChI=1S/C15H16O2S/c1-10(2)13-7-6-12(9-11(13)3)17-15(16)14-5-4-8-18-14/h4-10H,1-3H3
InChIKeyNYGRGABSUKAOHA-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylethanone
CID 43412118
4-(3-methyl-4-propan-2-ylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793596
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]thiophene-2-carbohydrazide
CID 9479375
(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
CID 23240007
(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925
(3-methyl-4-propan-2-ylphenyl) N-aminocarbamate
CID 112709148
(4-propanoylphenyl) thiophene-2-carboxylate
CID 811700
2-(3-methyl-4-propan-2-ylphenoxy)-2-thiophen-2-ylethanamine
CID 55022021
(2,6-dimethylphenyl) thiophene-2-carboxylate
CID 23010851
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate?
The IUPAC name of (3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate (CID 881438) is (3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate is Cc1cc(OC(=O)c2cccs2)ccc1C(C)C.
What is the InChIKey of (3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate?
The InChIKey is NYGRGABSUKAOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S/c1-10(2)13-7-6-12(9-11(13)3)17-15(16)14-5-4-8-18-14/h4-10H,1-3H3.
What are the key properties of (3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate?
(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate has a molecular weight of 260.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 881438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).