3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde

C14H17NO3S — CID 66354077

IUPAC3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde
SMILESCC(Sc1cccc(C=O)c1)C(=O)N1CCOCC1
InChIInChI=1S/C14H17NO3S/c1-11(14(17)15-5-7-18-8-6-15)19-13-4-2-3-12(9-13)10-16/h2-4,9-11H,5-8H2,1H3
InChIKeyNNIYJWOMXBHPDA-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.84
Rot. Bonds4

About 3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde

3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde (PubChem CID 66354077) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde
PubChem CID66354077
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde
SMILESCC(Sc1cccc(C=O)c1)C(=O)N1CCOCC1
InChIInChI=1S/C14H17NO3S/c1-11(14(17)15-5-7-18-8-6-15)19-13-4-2-3-12(9-13)10-16/h2-4,9-11H,5-8H2,1H3
InChIKeyNNIYJWOMXBHPDA-UHFFFAOYSA-N
XLogP1.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde?
The IUPAC name of 3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde (CID 66354077) is 3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde?
The canonical SMILES for 3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde is CC(Sc1cccc(C=O)c1)C(=O)N1CCOCC1.
What is the InChIKey of 3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde?
The InChIKey is NNIYJWOMXBHPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-11(14(17)15-5-7-18-8-6-15)19-13-4-2-3-12(9-13)10-16/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde?
3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde has a molecular weight of 279.36 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 66354077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).