(2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate

C14H16NO3S+ — CID 101363991

IUPAC(2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC2COC(SC)=[NH+]2)cc1
InChIInChI=1S/C14H15NO3S/c1-3-10-4-6-11(7-5-10)13(16)17-8-12-9-18-14(15-12)19-2/h3-7,12H,1,8-9H2,2H3/p+1
InChIKeyZARLGARJGUHHHT-UHFFFAOYSA-O
MW278.35 g/mol
LogP0.68
Rot. Bonds4

About (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate

(2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate (PubChem CID 101363991) has the molecular formula C14H16NO3S+ and a molecular weight of 278.35 g/mol. Its IUPAC name is (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate.

Molecular Properties

Compound Name(2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate
PubChem CID101363991
Molecular FormulaC14H16NO3S+
Molecular Weight278.35 g/mol
Exact Mass278.08
IUPAC Name(2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC2COC(SC)=[NH+]2)cc1
InChIInChI=1S/C14H15NO3S/c1-3-10-4-6-11(7-5-10)13(16)17-8-12-9-18-14(15-12)19-2/h3-7,12H,1,8-9H2,2H3/p+1
InChIKeyZARLGARJGUHHHT-UHFFFAOYSA-O
XLogP0.68
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyloxiran-2-yl)methyl 4-ethenylbenzoate
CID 88520100
[3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate
CID 88663758
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate
CID 102247867
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728
hexyl 4-ethenylbenzoate
CID 12541506
2-methoxyethoxymethyl 4-ethenylbenzoate
CID 138732599
cyclopenta-1,3-dien-1-ylmethyl 4-ethenylbenzoate
CID 90224063
2-prop-2-enoxyethyl 4-ethenylbenzoate
CID 58769638
5-bromopentyl 4-ethenylbenzoate
CID 54019940
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate?
The IUPAC name of (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate (CID 101363991) is (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate.
What is the SMILES notation for (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate?
The canonical SMILES for (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCC2COC(SC)=[NH+]2)cc1.
What is the InChIKey of (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate?
The InChIKey is ZARLGARJGUHHHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15NO3S/c1-3-10-4-6-11(7-5-10)13(16)17-8-12-9-18-14(15-12)19-2/h3-7,12H,1,8-9H2,2H3/p+1.
What are the key properties of (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate?
(2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate has a molecular weight of 278.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate is sourced from PubChem (CID 101363991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).