4a,10a-dihydrophenoxathiine-4-carbaldehyde

C13H10O2S — CID 71348804

IUPAC4a,10a-dihydrophenoxathiine-4-carbaldehyde
SMILESO=CC1=CC=CC2Sc3ccccc3OC12
InChIInChI=1S/C13H10O2S/c14-8-9-4-3-7-12-13(9)15-10-5-1-2-6-11(10)16-12/h1-8,12-13H
InChIKeyHKQYUDHBBPCBJQ-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.60
Rot. Bonds1

About 4a,10a-dihydrophenoxathiine-4-carbaldehyde

4a,10a-dihydrophenoxathiine-4-carbaldehyde (PubChem CID 71348804) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4a,10a-dihydrophenoxathiine-4-carbaldehyde.

Molecular Properties

Compound Name4a,10a-dihydrophenoxathiine-4-carbaldehyde
PubChem CID71348804
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name4a,10a-dihydrophenoxathiine-4-carbaldehyde
SMILESO=CC1=CC=CC2Sc3ccccc3OC12
InChIInChI=1S/C13H10O2S/c14-8-9-4-3-7-12-13(9)15-10-5-1-2-6-11(10)16-12/h1-8,12-13H
InChIKeyHKQYUDHBBPCBJQ-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.60
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 4a,10a-dihydrophenoxathiine-4-carbaldehyde?
The IUPAC name of 4a,10a-dihydrophenoxathiine-4-carbaldehyde (CID 71348804) is 4a,10a-dihydrophenoxathiine-4-carbaldehyde.
What is the SMILES notation for 4a,10a-dihydrophenoxathiine-4-carbaldehyde?
The canonical SMILES for 4a,10a-dihydrophenoxathiine-4-carbaldehyde is O=CC1=CC=CC2Sc3ccccc3OC12.
What is the InChIKey of 4a,10a-dihydrophenoxathiine-4-carbaldehyde?
The InChIKey is HKQYUDHBBPCBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c14-8-9-4-3-7-12-13(9)15-10-5-1-2-6-11(10)16-12/h1-8,12-13H.
What are the key properties of 4a,10a-dihydrophenoxathiine-4-carbaldehyde?
4a,10a-dihydrophenoxathiine-4-carbaldehyde has a molecular weight of 230.29 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,10a-dihydrophenoxathiine-4-carbaldehyde is sourced from PubChem (CID 71348804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).