2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid

C11H13NO3S — CID 114479212

IUPAC2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid
SMILESCc1cc(C(N)=O)ccc1CSCC(=O)O
InChIInChI=1S/C11H13NO3S/c1-7-4-8(11(12)15)2-3-9(7)5-16-6-10(13)14/h2-4H,5-6H2,1H3,(H2,12,15)(H,13,14)
InChIKeyXKLWVIMFBCUAHU-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.41
Rot. Bonds5

About 2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid

2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid (PubChem CID 114479212) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid
PubChem CID114479212
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid
SMILESCc1cc(C(N)=O)ccc1CSCC(=O)O
InChIInChI=1S/C11H13NO3S/c1-7-4-8(11(12)15)2-3-9(7)5-16-6-10(13)14/h2-4H,5-6H2,1H3,(H2,12,15)(H,13,14)
InChIKeyXKLWVIMFBCUAHU-UHFFFAOYSA-N
XLogP1.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide
CID 114483896
2-[1-[(4-carbamoyl-2-methylphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114479239
4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid
CID 114479218
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
4-(anilinomethyl)-3-methylbenzamide
CID 114479545
2-[1-[(4-carbamoyl-2-methylphenyl)methyl]azetidin-3-yl]acetic acid
CID 114484637
4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide
CID 114483888
(4-carbamoyl-2-methylphenyl)methanesulfinate
CID 70670718
1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 114484630
2-[(2-carbamoylphenyl)methylsulfanyl]acetic acid
CID 24694851
3-methyl-4-[(propan-2-ylamino)methyl]benzamide
CID 114479524
3-methyl-4-(2-methyl-3-oxobutyl)benzamide
CID 23442295

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid (CID 114479212) is 2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid is Cc1cc(C(N)=O)ccc1CSCC(=O)O.
What is the InChIKey of 2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid?
The InChIKey is XKLWVIMFBCUAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7-4-8(11(12)15)2-3-9(7)5-16-6-10(13)14/h2-4H,5-6H2,1H3,(H2,12,15)(H,13,14).
What are the key properties of 2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid?
2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid has a molecular weight of 239.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 114479212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).