butan-2-yl 4-methylsulfanylbenzoate

C12H16O2S — CID 91724987

IUPACbutan-2-yl 4-methylsulfanylbenzoate
SMILESCCC(C)OC(=O)c1ccc(SC)cc1
InChIInChI=1S/C12H16O2S/c1-4-9(2)14-12(13)10-5-7-11(15-3)8-6-10/h5-9H,4H2,1-3H3
InChIKeyXMQNLDGBHVGQHD-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.36
Rot. Bonds4

About butan-2-yl 4-methylsulfanylbenzoate

butan-2-yl 4-methylsulfanylbenzoate (PubChem CID 91724987) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is butan-2-yl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Namebutan-2-yl 4-methylsulfanylbenzoate
PubChem CID91724987
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namebutan-2-yl 4-methylsulfanylbenzoate
SMILESCCC(C)OC(=O)c1ccc(SC)cc1
InChIInChI=1S/C12H16O2S/c1-4-9(2)14-12(13)10-5-7-11(15-3)8-6-10/h5-9H,4H2,1-3H3
InChIKeyXMQNLDGBHVGQHD-UHFFFAOYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butan-2-yl 4-methylbenzoate;ethane
CID 157040400
butan-2-yl 4-nitrobenzoate
CID 591695
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994629
butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate
CID 22160971
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
butan-2-yl pyrimidine-5-carboxylate
CID 159134855
1-methylsulfanylpropan-2-yl 4-acetylbenzoate
CID 75484511
butan-2-yl 4-pentoxybenzoate
CID 82186273
2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 82165003
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
butan-2-yl 4-hexoxybenzoate
CID 82186259
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507772

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-methylsulfanylbenzoate?
The IUPAC name of butan-2-yl 4-methylsulfanylbenzoate (CID 91724987) is butan-2-yl 4-methylsulfanylbenzoate.
What is the SMILES notation for butan-2-yl 4-methylsulfanylbenzoate?
The canonical SMILES for butan-2-yl 4-methylsulfanylbenzoate is CCC(C)OC(=O)c1ccc(SC)cc1.
What is the InChIKey of butan-2-yl 4-methylsulfanylbenzoate?
The InChIKey is XMQNLDGBHVGQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-9(2)14-12(13)10-5-7-11(15-3)8-6-10/h5-9H,4H2,1-3H3.
What are the key properties of butan-2-yl 4-methylsulfanylbenzoate?
butan-2-yl 4-methylsulfanylbenzoate has a molecular weight of 224.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-methylsulfanylbenzoate is sourced from PubChem (CID 91724987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).