2-methoxycarbonyl-3-methylsulfanylbenzoic acid

C10H10O4S — CID 91880800

IUPAC2-methoxycarbonyl-3-methylsulfanylbenzoic acid
SMILESCOC(=O)c1c(SC)cccc1C(=O)O
InChIInChI=1S/C10H10O4S/c1-14-10(13)8-6(9(11)12)4-3-5-7(8)15-2/h3-5H,1-2H3,(H,11,12)
InChIKeyMGPRKBUBZGOGHT-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.89
Rot. Bonds3

About 2-methoxycarbonyl-3-methylsulfanylbenzoic acid

2-methoxycarbonyl-3-methylsulfanylbenzoic acid (PubChem CID 91880800) has the molecular formula C10H10O4S and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-methoxycarbonyl-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-3-methylsulfanylbenzoic acid
PubChem CID91880800
Molecular FormulaC10H10O4S
Molecular Weight226.25 g/mol
Exact Mass226.03
IUPAC Name2-methoxycarbonyl-3-methylsulfanylbenzoic acid
SMILESCOC(=O)c1c(SC)cccc1C(=O)O
InChIInChI=1S/C10H10O4S/c1-14-10(13)8-6(9(11)12)4-3-5-7(8)15-2/h3-5H,1-2H3,(H,11,12)
InChIKeyMGPRKBUBZGOGHT-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid
CID 118813812
3-acetyloxy-2-methoxycarbonylbenzoic acid
CID 138974529
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate
CID 14145191
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate
CID 14801190
methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate
CID 2980681
2-methoxy-N-methyl-3-methylsulfanylbenzamide
CID 69493076

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-3-methylsulfanylbenzoic acid?
The IUPAC name of 2-methoxycarbonyl-3-methylsulfanylbenzoic acid (CID 91880800) is 2-methoxycarbonyl-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-methoxycarbonyl-3-methylsulfanylbenzoic acid?
The canonical SMILES for 2-methoxycarbonyl-3-methylsulfanylbenzoic acid is COC(=O)c1c(SC)cccc1C(=O)O.
What is the InChIKey of 2-methoxycarbonyl-3-methylsulfanylbenzoic acid?
The InChIKey is MGPRKBUBZGOGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4S/c1-14-10(13)8-6(9(11)12)4-3-5-7(8)15-2/h3-5H,1-2H3,(H,11,12).
What are the key properties of 2-methoxycarbonyl-3-methylsulfanylbenzoic acid?
2-methoxycarbonyl-3-methylsulfanylbenzoic acid has a molecular weight of 226.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 91880800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).