2-(3-tert-butylsulfanylpropoxy)benzoic acid

C14H20O3S — CID 55180903

IUPAC2-(3-tert-butylsulfanylpropoxy)benzoic acid
SMILESCC(C)(C)SCCCOc1ccccc1C(=O)O
InChIInChI=1S/C14H20O3S/c1-14(2,3)18-10-6-9-17-12-8-5-4-7-11(12)13(15)16/h4-5,7-8H,6,9-10H2,1-3H3,(H,15,16)
InChIKeyDHOOCERSSNUPGE-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.69
Rot. Bonds6

About 2-(3-tert-butylsulfanylpropoxy)benzoic acid

2-(3-tert-butylsulfanylpropoxy)benzoic acid (PubChem CID 55180903) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(3-tert-butylsulfanylpropoxy)benzoic acid.

Molecular Properties

Compound Name2-(3-tert-butylsulfanylpropoxy)benzoic acid
PubChem CID55180903
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name2-(3-tert-butylsulfanylpropoxy)benzoic acid
SMILESCC(C)(C)SCCCOc1ccccc1C(=O)O
InChIInChI=1S/C14H20O3S/c1-14(2,3)18-10-6-9-17-12-8-5-4-7-11(12)13(15)16/h4-5,7-8H,6,9-10H2,1-3H3,(H,15,16)
InChIKeyDHOOCERSSNUPGE-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-amino-2-methylpropyl)sulfanylethoxy]benzoic acid
CID 66229208
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
CID 63726897
2-(16-chlorohexadecoxy)benzoic acid
CID 56630672

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylsulfanylpropoxy)benzoic acid?
The IUPAC name of 2-(3-tert-butylsulfanylpropoxy)benzoic acid (CID 55180903) is 2-(3-tert-butylsulfanylpropoxy)benzoic acid.
What is the SMILES notation for 2-(3-tert-butylsulfanylpropoxy)benzoic acid?
The canonical SMILES for 2-(3-tert-butylsulfanylpropoxy)benzoic acid is CC(C)(C)SCCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-tert-butylsulfanylpropoxy)benzoic acid?
The InChIKey is DHOOCERSSNUPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-14(2,3)18-10-6-9-17-12-8-5-4-7-11(12)13(15)16/h4-5,7-8H,6,9-10H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-tert-butylsulfanylpropoxy)benzoic acid?
2-(3-tert-butylsulfanylpropoxy)benzoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylsulfanylpropoxy)benzoic acid is sourced from PubChem (CID 55180903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).