methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate

C14H22O2S — CID 149036973

IUPACmethyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate
SMILESCCC1CC(C2(C(=O)OC)CCCCC2)=CS1
InChIInChI=1S/C14H22O2S/c1-3-12-9-11(10-17-12)14(13(15)16-2)7-5-4-6-8-14/h10,12H,3-9H2,1-2H3
InChIKeyQGUWGWYGBCSSME-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.91
Rot. Bonds3

About methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate

methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate (PubChem CID 149036973) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate
PubChem CID149036973
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Namemethyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate
SMILESCCC1CC(C2(C(=O)OC)CCCCC2)=CS1
InChIInChI=1S/C14H22O2S/c1-3-12-9-11(10-17-12)14(13(15)16-2)7-5-4-6-8-14/h10,12H,3-9H2,1-2H3
InChIKeyQGUWGWYGBCSSME-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate (CID 149036973) is methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate is CCC1CC(C2(C(=O)OC)CCCCC2)=CS1.
What is the InChIKey of methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate?
The InChIKey is QGUWGWYGBCSSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-3-12-9-11(10-17-12)14(13(15)16-2)7-5-4-6-8-14/h10,12H,3-9H2,1-2H3.
What are the key properties of methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate?
methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate has a molecular weight of 254.39 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethyl-2,3-dihydrothiophen-4-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 149036973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).