ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid

C13H18O4S — CID 142824040

IUPACethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid
SMILESC=C(OCOc1ccccc1C(=O)O)SC.CC
InChIInChI=1S/C11H12O4S.C2H6/c1-8(16-2)14-7-15-10-6-4-3-5-9(10)11(12)13;1-2/h3-6H,1,7H2,2H3,(H,12,13);1-2H3
InChIKeyWSLADIVQIMELTP-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.60
Rot. Bonds6

About ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid

ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid (PubChem CID 142824040) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid.

Molecular Properties

Compound Nameethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid
PubChem CID142824040
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Nameethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid
SMILESC=C(OCOc1ccccc1C(=O)O)SC.CC
InChIInChI=1S/C11H12O4S.C2H6/c1-8(16-2)14-7-15-10-6-4-3-5-9(10)11(12)13;1-2/h3-6H,1,7H2,2H3,(H,12,13);1-2H3
InChIKeyWSLADIVQIMELTP-UHFFFAOYSA-N
XLogP3.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethoxybenzoic acid;zinc
CID 172723273
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
2-prop-2-enoxybenzoic acid;hydrochloride
CID 70025071
CID 70191473
CID 70191473
2-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 1302464
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
2-(fluoromethoxy)benzoic acid;hydrochloride
CID 141112682
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-(2-methoxy-2-oxoethoxy)benzoic acid
CID 11218054
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-[2-(1-trimethylsilylethoxymethoxy)phenyl]prop-2-enoic acid
CID 67781302
2-(2-prop-2-enoyloxyethoxy)benzoic acid
CID 18974630

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid?
The IUPAC name of ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid (CID 142824040) is ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid.
What is the SMILES notation for ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid?
The canonical SMILES for ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid is C=C(OCOc1ccccc1C(=O)O)SC.CC.
What is the InChIKey of ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid?
The InChIKey is WSLADIVQIMELTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S.C2H6/c1-8(16-2)14-7-15-10-6-4-3-5-9(10)11(12)13;1-2/h3-6H,1,7H2,2H3,(H,12,13);1-2H3.
What are the key properties of ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid?
ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid has a molecular weight of 270.35 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1-methylsulfanylethenoxymethoxy)benzoic acid is sourced from PubChem (CID 142824040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).