3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene

C17H24OS — CID 79403707

IUPAC3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene
SMILESCCC1CCCC(OCC2CSc3ccccc32)C1
InChIInChI=1S/C17H24OS/c1-2-13-6-5-7-15(10-13)18-11-14-12-19-17-9-4-3-8-16(14)17/h3-4,8-9,13-15H,2,5-7,10-12H2,1H3
InChIKeyKSWNVLJTDGZACI-UHFFFAOYSA-N
MW276.44 g/mol
LogP4.86
Rot. Bonds4

About 3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene

3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79403707) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is 3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene
PubChem CID79403707
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene
SMILESCCC1CCCC(OCC2CSc3ccccc32)C1
InChIInChI=1S/C17H24OS/c1-2-13-6-5-7-15(10-13)18-11-14-12-19-17-9-4-3-8-16(14)17/h3-4,8-9,13-15H,2,5-7,10-12H2,1H3
InChIKeyKSWNVLJTDGZACI-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene (CID 79403707) is 3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene is CCC1CCCC(OCC2CSc3ccccc32)C1.
What is the InChIKey of 3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is KSWNVLJTDGZACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24OS/c1-2-13-6-5-7-15(10-13)18-11-14-12-19-17-9-4-3-8-16(14)17/h3-4,8-9,13-15H,2,5-7,10-12H2,1H3.
What are the key properties of 3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene?
3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 276.44 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylcyclohexyl)oxymethyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79403707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).