ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate

C10H16O2S — CID 10081515

IUPACethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)SCC1
InChIInChI=1S/C10H16O2S/c1-4-12-10(11)8-5-6-13-9(8)7(2)3/h7H,4-6H2,1-3H3
InChIKeyKOJJSAUFKBDRPZ-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.60
Rot. Bonds3

About ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate

ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate (PubChem CID 10081515) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate
PubChem CID10081515
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Nameethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)SCC1
InChIInChI=1S/C10H16O2S/c1-4-12-10(11)8-5-6-13-9(8)7(2)3/h7H,4-6H2,1-3H3
InChIKeyKOJJSAUFKBDRPZ-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate?
The IUPAC name of ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate (CID 10081515) is ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate?
The canonical SMILES for ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate is CCOC(=O)C1=C(C(C)C)SCC1.
What is the InChIKey of ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate?
The InChIKey is KOJJSAUFKBDRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-12-10(11)8-5-6-13-9(8)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate?
ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate has a molecular weight of 200.30 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propan-2-yl-2,3-dihydrothiophene-4-carboxylate is sourced from PubChem (CID 10081515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).