3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid

C14H18O4S — CID 82365585

IUPAC3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
SMILESCCC(Sc1cccc(C(=O)O)c1)C(=O)OC(C)C
InChIInChI=1S/C14H18O4S/c1-4-12(14(17)18-9(2)3)19-11-7-5-6-10(8-11)13(15)16/h5-9,12H,4H2,1-3H3,(H,15,16)
InChIKeyVOZFNSUUBDMGKY-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.21
Rot. Bonds6

About 3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid

3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid (PubChem CID 82365585) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
PubChem CID82365585
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
SMILESCCC(Sc1cccc(C(=O)O)c1)C(=O)OC(C)C
InChIInChI=1S/C14H18O4S/c1-4-12(14(17)18-9(2)3)19-11-7-5-6-10(8-11)13(15)16/h5-9,12H,4H2,1-3H3,(H,15,16)
InChIKeyVOZFNSUUBDMGKY-UHFFFAOYSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid?
The IUPAC name of 3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid (CID 82365585) is 3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid is CCC(Sc1cccc(C(=O)O)c1)C(=O)OC(C)C.
What is the InChIKey of 3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid?
The InChIKey is VOZFNSUUBDMGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-4-12(14(17)18-9(2)3)19-11-7-5-6-10(8-11)13(15)16/h5-9,12H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid?
3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid has a molecular weight of 282.36 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid is sourced from PubChem (CID 82365585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).