ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate

C12H18O2S — CID 15744644

IUPACethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
SMILESCCOC(=O)C1[C@H](C)C=C[C@@H]2CSC[C@@H]12
InChIInChI=1S/C12H18O2S/c1-3-14-12(13)11-8(2)4-5-9-6-15-7-10(9)11/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9-,10-,11?/m1/s1
InChIKeyQHAMMKMFBATEFP-QHPFDFDXSA-N
MW226.34 g/mol
LogP2.35
Rot. Bonds2

About ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate

ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate (PubChem CID 15744644) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
PubChem CID15744644
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Nameethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate
SMILESCCOC(=O)C1[C@H](C)C=C[C@@H]2CSC[C@@H]12
InChIInChI=1S/C12H18O2S/c1-3-14-12(13)11-8(2)4-5-9-6-15-7-10(9)11/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9-,10-,11?/m1/s1
InChIKeyQHAMMKMFBATEFP-QHPFDFDXSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate with MolForge

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Related Compounds

2-[2-(Cyclohex-3-ene-1-carbonyloxy)ethylsulfanyl]ethyl cyclohex-3-ene-1-carboxylate
CID 235355
dimethyl (1S,4R)-7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 44351094
Dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 558725
methyl (1R,5S)-5-pentylsulfanylcyclohex-3-ene-1-carboxylate
CID 11010140
Ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122696
ethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122698
3-Methylbut-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002997
4-Methylpent-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14002999
Methyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14141693
Prop-2-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660781
But-3-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660784
Pent-4-enyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14660787

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate?
The IUPAC name of ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate (CID 15744644) is ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate.
What is the SMILES notation for ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate?
The canonical SMILES for ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate is CCOC(=O)C1[C@H](C)C=C[C@@H]2CSC[C@@H]12.
What is the InChIKey of ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate?
The InChIKey is QHAMMKMFBATEFP-QHPFDFDXSA-N. The full InChI is InChI=1S/C12H18O2S/c1-3-14-12(13)11-8(2)4-5-9-6-15-7-10(9)11/h4-5,8-11H,3,6-7H2,1-2H3/t8-,9-,10-,11?/m1/s1.
What are the key properties of ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate?
ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate has a molecular weight of 226.34 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5R,7aS)-5-methyl-1,3,3a,4,5,7a-hexahydro-2-benzothiophene-4-carboxylate is sourced from PubChem (CID 15744644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).