(1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone

C15H20O4S — CID 114971121

IUPAC(1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C15H20O4S/c1-2-10-19-13-8-6-12(7-9-13)15(16)14-5-3-4-11-20(14,17)18/h6-9,14H,2-5,10-11H2,1H3
InChIKeyVNSXBUXHUAIDQA-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.63
Rot. Bonds5

About (1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone

(1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone (PubChem CID 114971121) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone.

Molecular Properties

Compound Name(1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone
PubChem CID114971121
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone
SMILESCCCOc1ccc(C(=O)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C15H20O4S/c1-2-10-19-13-8-6-12(7-9-13)15(16)14-5-3-4-11-20(14,17)18/h6-9,14H,2-5,10-11H2,1H3
InChIKeyVNSXBUXHUAIDQA-UHFFFAOYSA-N
XLogP2.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-dimethylcyclohexyl)-(4-propoxyphenyl)methanone
CID 107186902
(2-aminocyclohexyl)-(4-propoxyphenyl)methanone
CID 116579889
N-cyclohexyl-4-propoxybenzamide
CID 4938429
2-cyclohexyl-1-(4-propoxyphenyl)ethanone
CID 12505088
3-(4-propoxybenzoyl)cyclohexan-1-one
CID 79625101
(3-ethylcyclohexyl)-(4-propoxyphenyl)methanone
CID 65402526
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[4-(2-methoxyethoxy)phenyl]methanone
CID 171949343
(2-methylpyrrolidin-3-yl)-(4-propoxyphenyl)methanone
CID 116592105
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
cyclohexyl 4-[(4-propoxybenzoyl)amino]benzoate
CID 17128650
4-butoxy-N-cyclobutylbenzamide
CID 71449411
cyclopentyl-[4-(4-propoxybenzoyl)piperazin-1-yl]methanone
CID 110801609

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone?
The IUPAC name of (1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone (CID 114971121) is (1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone.
What is the SMILES notation for (1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone?
The canonical SMILES for (1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone is CCCOc1ccc(C(=O)C2CCCCS2(=O)=O)cc1.
What is the InChIKey of (1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone?
The InChIKey is VNSXBUXHUAIDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-2-10-19-13-8-6-12(7-9-13)15(16)14-5-3-4-11-20(14,17)18/h6-9,14H,2-5,10-11H2,1H3.
What are the key properties of (1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone?
(1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone has a molecular weight of 296.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-2-yl)-(4-propoxyphenyl)methanone is sourced from PubChem (CID 114971121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).