(2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate

C13H16O2S — CID 11715634

IUPAC(2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate
SMILESC=C(Sc1ccccc1)C(C)(C)OC(C)=O
InChIInChI=1S/C13H16O2S/c1-10(13(3,4)15-11(2)14)16-12-8-6-5-7-9-12/h5-9H,1H2,2-4H3
InChIKeyJGUSAHOJTMWBFJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.63
Rot. Bonds4

About (2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate

(2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate (PubChem CID 11715634) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate.

Molecular Properties

Compound Name(2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate
PubChem CID11715634
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate
SMILESC=C(Sc1ccccc1)C(C)(C)OC(C)=O
InChIInChI=1S/C13H16O2S/c1-10(13(3,4)15-11(2)14)16-12-8-6-5-7-9-12/h5-9H,1H2,2-4H3
InChIKeyJGUSAHOJTMWBFJ-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

17277-58-6
CID 123375
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
5-tert-Butyl-3-(phenylthio)-2(5H)-furanone
CID 369519
Ethyl 3-phenylthiopropionate
CID 320403
Carbonothioic acid, O-(1,1-dimethylethyl) S-phenyl ester
CID 546271
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Methyl 3-(phenylthio)isobutyrate
CID 94772
4-hydroxy-6-methyl-3-(phenylsulfanyl)-2H-pyran-2-one
CID 54694326
3-(Phenylthio)-2(5H)-furanone
CID 341958
(Phenylthio)acetic acid, propyl ester
CID 177292
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate?
The IUPAC name of (2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate (CID 11715634) is (2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate.
What is the SMILES notation for (2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate?
The canonical SMILES for (2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate is C=C(Sc1ccccc1)C(C)(C)OC(C)=O.
What is the InChIKey of (2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate?
The InChIKey is JGUSAHOJTMWBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-10(13(3,4)15-11(2)14)16-12-8-6-5-7-9-12/h5-9H,1H2,2-4H3.
What are the key properties of (2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate?
(2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate has a molecular weight of 236.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-phenylsulfanylbut-3-en-2-yl) acetate is sourced from PubChem (CID 11715634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).