3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid

C15H19NO3S — CID 103428743

IUPAC3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)N(C)C2CCSC2)c1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-9-4-5-10(2)13(15(18)19)12(9)14(17)16(3)11-6-7-20-8-11/h4-5,11H,6-8H2,1-3H3,(H,18,19)
InChIKeyCIVPFIRCKKZFBR-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.58
Rot. Bonds3

About 3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid

3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid (PubChem CID 103428743) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
PubChem CID103428743
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
SMILESCc1ccc(C)c(C(=O)N(C)C2CCSC2)c1C(=O)O
InChIInChI=1S/C15H19NO3S/c1-9-4-5-10(2)13(15(18)19)12(9)14(17)16(3)11-6-7-20-8-11/h4-5,11H,6-8H2,1-3H3,(H,18,19)
InChIKeyCIVPFIRCKKZFBR-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid
CID 43296386
3-hydroxy-N,4-dimethyl-N-(thiolan-3-yl)benzamide
CID 43296951
3-bromo-N,4-dimethyl-N-(thiolan-3-yl)benzamide
CID 81471867
4-hydrazinyl-N,3-dimethyl-N-(thiolan-3-yl)benzamide
CID 63212671
N,3-dimethyl-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 63210524
2,6-difluoro-N-methyl-3-nitro-N-(thiolan-3-yl)benzamide
CID 103852286
4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114068
2-chloro-N-methyl-N-(thiolan-3-yl)furan-3-carboxamide
CID 106685400
6-amino-N-methyl-N-(thiolan-3-yl)pyridazine-3-carboxamide
CID 62154089
3-iodo-N-methyl-N-(thiolan-3-yl)benzamide
CID 55137571
3-amino-N,7-dimethyl-N-(thiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 107112834
N-methyl-N-[(3R)-thiolan-3-yl]azetidine-3-carboxamide
CID 129371666

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid?
The IUPAC name of 3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid (CID 103428743) is 3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid.
What is the SMILES notation for 3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid?
The canonical SMILES for 3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid is Cc1ccc(C)c(C(=O)N(C)C2CCSC2)c1C(=O)O.
What is the InChIKey of 3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid?
The InChIKey is CIVPFIRCKKZFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-9-4-5-10(2)13(15(18)19)12(9)14(17)16(3)11-6-7-20-8-11/h4-5,11H,6-8H2,1-3H3,(H,18,19).
What are the key properties of 3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid?
3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[methyl(thiolan-3-yl)carbamoyl]benzoic acid is sourced from PubChem (CID 103428743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).