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

C19H18O3S3 — CID 88919857

IUPAC5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCC1(C)COC(c2ccc(-c3ccc(-c4ccc(C=O)s4)s3)s2)OC1
InChIInChI=1S/C19H18O3S3/c1-19(2)10-21-18(22-11-19)17-8-7-16(25-17)15-6-5-14(24-15)13-4-3-12(9-20)23-13/h3-9,18H,10-11H2,1-2H3
InChIKeyHKSIGVNLUJJCCH-UHFFFAOYSA-N
MW390.55 g/mol
LogP6.09
Rot. Bonds4

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

5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 88919857) has the molecular formula C19H18O3S3 and a molecular weight of 390.55 g/mol. Its IUPAC name is 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID88919857
Molecular FormulaC19H18O3S3
Molecular Weight390.55 g/mol
Exact Mass390.04
IUPAC Name5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCC1(C)COC(c2ccc(-c3ccc(-c4ccc(C=O)s4)s3)s2)OC1
InChIInChI=1S/C19H18O3S3/c1-19(2)10-21-18(22-11-19)17-8-7-16(25-17)15-6-5-14(24-15)13-4-3-12(9-20)23-13/h3-9,18H,10-11H2,1-2H3
InChIKeyHKSIGVNLUJJCCH-UHFFFAOYSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 88919857) is 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is CC1(C)COC(c2ccc(-c3ccc(-c4ccc(C=O)s4)s3)s2)OC1.
What is the InChIKey of 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is HKSIGVNLUJJCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S3/c1-19(2)10-21-18(22-11-19)17-8-7-16(25-17)15-6-5-14(24-15)13-4-3-12(9-20)23-13/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 390.55 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-(5,5-dimethyl-1,3-dioxan-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 88919857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).