2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid

C14H20O3S — CID 113386258

IUPAC2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(OCCC(C)(C)C)c1C(=O)O
InChIInChI=1S/C14H20O3S/c1-14(2,3)8-9-17-10-6-5-7-11(18-4)12(10)13(15)16/h5-7H,8-9H2,1-4H3,(H,15,16)
InChIKeyQMAUIYWFNNPURX-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.92
Rot. Bonds5

About 2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid

2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid (PubChem CID 113386258) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid
PubChem CID113386258
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(OCCC(C)(C)C)c1C(=O)O
InChIInChI=1S/C14H20O3S/c1-14(2,3)8-9-17-10-6-5-7-11(18-4)12(10)13(15)16/h5-7H,8-9H2,1-4H3,(H,15,16)
InChIKeyQMAUIYWFNNPURX-UHFFFAOYSA-N
XLogP3.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid?
The IUPAC name of 2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid (CID 113386258) is 2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid is CSc1cccc(OCCC(C)(C)C)c1C(=O)O.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid?
The InChIKey is QMAUIYWFNNPURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-14(2,3)8-9-17-10-6-5-7-11(18-4)12(10)13(15)16/h5-7H,8-9H2,1-4H3,(H,15,16).
What are the key properties of 2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid?
2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 113386258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).