1,4-oxathian-2-yl-(3-propylphenyl)methanone

C14H18O2S — CID 116543386

IUPAC1,4-oxathian-2-yl-(3-propylphenyl)methanone
SMILESCCCc1cccc(C(=O)C2CSCCO2)c1
InChIInChI=1S/C14H18O2S/c1-2-4-11-5-3-6-12(9-11)14(15)13-10-17-8-7-16-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3
InChIKeyHOZOGAQAVOQIJO-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.95
Rot. Bonds4

About 1,4-oxathian-2-yl-(3-propylphenyl)methanone

1,4-oxathian-2-yl-(3-propylphenyl)methanone (PubChem CID 116543386) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1,4-oxathian-2-yl-(3-propylphenyl)methanone.

Molecular Properties

Compound Name1,4-oxathian-2-yl-(3-propylphenyl)methanone
PubChem CID116543386
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1,4-oxathian-2-yl-(3-propylphenyl)methanone
SMILESCCCc1cccc(C(=O)C2CSCCO2)c1
InChIInChI=1S/C14H18O2S/c1-2-4-11-5-3-6-12(9-11)14(15)13-10-17-8-7-16-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3
InChIKeyHOZOGAQAVOQIJO-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methyloxolan-2-yl)-(3-propylphenyl)methanone
CID 115812017
6-bicyclo[3.1.0]hexanyl-(3-propylphenyl)methanone
CID 115812266
1-(3-propylphenyl)-2-thiomorpholin-3-ylethanone
CID 116586592
3,4-dihydro-2H-1,4-benzoxazin-2-yl-(3-propylphenyl)methanone
CID 116550292
2-(3-bromophenyl)-1-(1,4-oxathian-2-yl)ethanone
CID 79962669
2,3-dihydro-1-benzofuran-3-yl-(3-propylphenyl)methanone
CID 116543458
(4-tert-butylcyclohexyl)-(3-propylphenyl)methanone
CID 116543285
(3-propylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanone
CID 105134013
(3,5-dimethylphenyl)-(3-propylphenyl)methanone
CID 115811990
2-morpholin-2-yl-1-(3-propylphenyl)ethanone
CID 116586299
2-amino-1-(3-propylphenyl)ethanone
CID 116548428
methyl 3-propylbenzoate
CID 12861009

Frequently Asked Questions

What is the IUPAC name of 1,4-oxathian-2-yl-(3-propylphenyl)methanone?
The IUPAC name of 1,4-oxathian-2-yl-(3-propylphenyl)methanone (CID 116543386) is 1,4-oxathian-2-yl-(3-propylphenyl)methanone.
What is the SMILES notation for 1,4-oxathian-2-yl-(3-propylphenyl)methanone?
The canonical SMILES for 1,4-oxathian-2-yl-(3-propylphenyl)methanone is CCCc1cccc(C(=O)C2CSCCO2)c1.
What is the InChIKey of 1,4-oxathian-2-yl-(3-propylphenyl)methanone?
The InChIKey is HOZOGAQAVOQIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-2-4-11-5-3-6-12(9-11)14(15)13-10-17-8-7-16-13/h3,5-6,9,13H,2,4,7-8,10H2,1H3.
What are the key properties of 1,4-oxathian-2-yl-(3-propylphenyl)methanone?
1,4-oxathian-2-yl-(3-propylphenyl)methanone has a molecular weight of 250.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathian-2-yl-(3-propylphenyl)methanone is sourced from PubChem (CID 116543386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).