3-propan-2-yloxythietane-3-carbaldehyde

C7H12O2S — CID 115012610

IUPAC3-propan-2-yloxythietane-3-carbaldehyde
SMILESCC(C)OC1(C=O)CSC1
InChIInChI=1S/C7H12O2S/c1-6(2)9-7(3-8)4-10-5-7/h3,6H,4-5H2,1-2H3
InChIKeyNOPUVBQDPKWQAP-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.10
Rot. Bonds3

About 3-propan-2-yloxythietane-3-carbaldehyde

3-propan-2-yloxythietane-3-carbaldehyde (PubChem CID 115012610) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 3-propan-2-yloxythietane-3-carbaldehyde.

Molecular Properties

Compound Name3-propan-2-yloxythietane-3-carbaldehyde
PubChem CID115012610
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name3-propan-2-yloxythietane-3-carbaldehyde
SMILESCC(C)OC1(C=O)CSC1
InChIInChI=1S/C7H12O2S/c1-6(2)9-7(3-8)4-10-5-7/h3,6H,4-5H2,1-2H3
InChIKeyNOPUVBQDPKWQAP-UHFFFAOYSA-N
XLogP1.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.10
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-propan-2-yloxythietane-3-carbaldehyde?
The IUPAC name of 3-propan-2-yloxythietane-3-carbaldehyde (CID 115012610) is 3-propan-2-yloxythietane-3-carbaldehyde.
What is the SMILES notation for 3-propan-2-yloxythietane-3-carbaldehyde?
The canonical SMILES for 3-propan-2-yloxythietane-3-carbaldehyde is CC(C)OC1(C=O)CSC1.
What is the InChIKey of 3-propan-2-yloxythietane-3-carbaldehyde?
The InChIKey is NOPUVBQDPKWQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(2)9-7(3-8)4-10-5-7/h3,6H,4-5H2,1-2H3.
What are the key properties of 3-propan-2-yloxythietane-3-carbaldehyde?
3-propan-2-yloxythietane-3-carbaldehyde has a molecular weight of 160.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxythietane-3-carbaldehyde is sourced from PubChem (CID 115012610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).