5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde

C15H16O3S2 — CID 88919890

IUPAC5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCC1(C)COC(c2ccc(-c3ccc(C=O)s3)s2)OC1
InChIInChI=1S/C15H16O3S2/c1-15(2)8-17-14(18-9-15)13-6-5-12(20-13)11-4-3-10(7-16)19-11/h3-7,14H,8-9H2,1-2H3
InChIKeyFDWCLWPOJQSYBF-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.36
Rot. Bonds3

About 5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde

5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 88919890) has the molecular formula C15H16O3S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID88919890
Molecular FormulaC15H16O3S2
Molecular Weight308.42 g/mol
Exact Mass308.05
IUPAC Name5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCC1(C)COC(c2ccc(-c3ccc(C=O)s3)s2)OC1
InChIInChI=1S/C15H16O3S2/c1-15(2)8-17-14(18-9-15)13-6-5-12(20-13)11-4-3-10(7-16)19-11/h3-7,14H,8-9H2,1-2H3
InChIKeyFDWCLWPOJQSYBF-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde (CID 88919890) is 5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde is CC1(C)COC(c2ccc(-c3ccc(C=O)s3)s2)OC1.
What is the InChIKey of 5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is FDWCLWPOJQSYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3S2/c1-15(2)8-17-14(18-9-15)13-6-5-12(20-13)11-4-3-10(7-16)19-11/h3-7,14H,8-9H2,1-2H3.
What are the key properties of 5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 308.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 88919890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).