3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde

C13H16O2S — CID 23301519

IUPAC3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2c(c1OCC1CC1)CCCC2
InChIInChI=1S/C13H16O2S/c14-7-12-13(15-8-9-5-6-9)10-3-1-2-4-11(10)16-12/h7,9H,1-6,8H2
InChIKeySRUYMMNFSVZYIJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.23
Rot. Bonds4

About 3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde

3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde (PubChem CID 23301519) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde
PubChem CID23301519
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2c(c1OCC1CC1)CCCC2
InChIInChI=1S/C13H16O2S/c14-7-12-13(15-8-9-5-6-9)10-3-1-2-4-11(10)16-12/h7,9H,1-6,8H2
InChIKeySRUYMMNFSVZYIJ-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde (CID 23301519) is 3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde is O=Cc1sc2c(c1OCC1CC1)CCCC2.
What is the InChIKey of 3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde?
The InChIKey is SRUYMMNFSVZYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c14-7-12-13(15-8-9-5-6-9)10-3-1-2-4-11(10)16-12/h7,9H,1-6,8H2.
What are the key properties of 3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde?
3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde has a molecular weight of 236.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 23301519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).