2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid

C19H26O4S — CID 3853649

IUPAC2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)CSc2ccccc2C(=O)O)C1
InChIInChI=1S/C19H26O4S/c1-12(2)14-9-8-13(3)10-16(14)23-18(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,12-14,16H,8-11H2,1-3H3,(H,21,22)
InChIKeyGZPWQYNLYYAAGZ-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.48
Rot. Bonds6

About 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid

2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 3853649) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid
PubChem CID3853649
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)CSc2ccccc2C(=O)O)C1
InChIInChI=1S/C19H26O4S/c1-12(2)14-9-8-13(3)10-16(14)23-18(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,12-14,16H,8-11H2,1-3H3,(H,21,22)
InChIKeyGZPWQYNLYYAAGZ-UHFFFAOYSA-N
XLogP4.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid (CID 3853649) is 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid is CC1CCC(C(C)C)C(OC(=O)CSc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is GZPWQYNLYYAAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4S/c1-12(2)14-9-8-13(3)10-16(14)23-18(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,12-14,16H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid?
2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 350.48 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 3853649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).