5-ethylsulfanyl-2-methoxybenzoic acid;methanamine

C11H17NO3S — CID 166157652

IUPAC5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
SMILESCCSc1ccc(OC)c(C(=O)O)c1.CN
InChIInChI=1S/C10H12O3S.CH5N/c1-3-14-7-4-5-9(13-2)8(6-7)10(11)12;1-2/h4-6H,3H2,1-2H3,(H,11,12);2H2,1H3
InChIKeyGYCJYWGBIFJTDB-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.08
Rot. Bonds4

About 5-ethylsulfanyl-2-methoxybenzoic acid;methanamine

5-ethylsulfanyl-2-methoxybenzoic acid;methanamine (PubChem CID 166157652) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-methoxybenzoic acid;methanamine.

Molecular Properties

Compound Name5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
PubChem CID166157652
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name5-ethylsulfanyl-2-methoxybenzoic acid;methanamine
SMILESCCSc1ccc(OC)c(C(=O)O)c1.CN
InChIInChI=1S/C10H12O3S.CH5N/c1-3-14-7-4-5-9(13-2)8(6-7)10(11)12;1-2/h4-6H,3H2,1-2H3,(H,11,12);2H2,1H3
InChIKeyGYCJYWGBIFJTDB-UHFFFAOYSA-N
XLogP2.08
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethylsulfanyl-2-methoxycarbonylbenzoic acid
CID 91876166
2-ethoxycarbonyl-4-ethylsulfanylbenzoic acid
CID 91876309
ethyl 4-ethylsulfanyl-2-methoxybenzoate
CID 91876131
5-ethyl-2-methoxybenzoic acid
CID 20721149
5-(1-aminoethyl)-2-methoxybenzoic acid
CID 105448790
ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306
5-(3-benzhydryloxycarbonyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoic acid
CID 10720199
2-methoxy-5-(2-phenylsulfanylacetyl)benzoic acid
CID 82052354
2-methoxy-5-propoxybenzoic acid
CID 82265622
5-(4-amino-1,2-dihydroxy-4-oxobutyl)-2-methoxybenzoic acid
CID 171899771
5-(3-carbonochloridoyl-4-methoxyphenyl)sulfanyl-2-methoxybenzoyl chloride
CID 10714255
ethyl 4-ethylsulfanyl-2-methylbenzoate
CID 91876396

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-methoxybenzoic acid;methanamine?
The IUPAC name of 5-ethylsulfanyl-2-methoxybenzoic acid;methanamine (CID 166157652) is 5-ethylsulfanyl-2-methoxybenzoic acid;methanamine.
What is the SMILES notation for 5-ethylsulfanyl-2-methoxybenzoic acid;methanamine?
The canonical SMILES for 5-ethylsulfanyl-2-methoxybenzoic acid;methanamine is CCSc1ccc(OC)c(C(=O)O)c1.CN.
What is the InChIKey of 5-ethylsulfanyl-2-methoxybenzoic acid;methanamine?
The InChIKey is GYCJYWGBIFJTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S.CH5N/c1-3-14-7-4-5-9(13-2)8(6-7)10(11)12;1-2/h4-6H,3H2,1-2H3,(H,11,12);2H2,1H3.
What are the key properties of 5-ethylsulfanyl-2-methoxybenzoic acid;methanamine?
5-ethylsulfanyl-2-methoxybenzoic acid;methanamine has a molecular weight of 243.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-methoxybenzoic acid;methanamine is sourced from PubChem (CID 166157652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).