lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate

C12H13ILiNO3S — CID 69464715

IUPAClithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate
SMILESCSCC(C)NC(=O)c1c(I)cccc1C(=O)[O-].[Li+]
InChIInChI=1S/C12H14INO3S.Li/c1-7(6-18-2)14-11(15)10-8(12(16)17)4-3-5-9(10)13;/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyGWBKAOLYHPEQNC-UHFFFAOYSA-M
MW385.15 g/mol
LogP-1.86
Rot. Bonds5

About lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate

lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate (PubChem CID 69464715) has the molecular formula C12H13ILiNO3S and a molecular weight of 385.15 g/mol. Its IUPAC name is lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate.

Molecular Properties

Compound Namelithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate
PubChem CID69464715
Molecular FormulaC12H13ILiNO3S
Molecular Weight385.15 g/mol
Exact Mass384.98
IUPAC Namelithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate
SMILESCSCC(C)NC(=O)c1c(I)cccc1C(=O)[O-].[Li+]
InChIInChI=1S/C12H14INO3S.Li/c1-7(6-18-2)14-11(15)10-8(12(16)17)4-3-5-9(10)13;/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17);/q;+1/p-1
InChIKeyGWBKAOLYHPEQNC-UHFFFAOYSA-M
XLogP-1.86
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.15
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid
CID 66722740
3-bromo-2-chloro-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 103990835
sodium 3-iodo-2-[(4-iodophenyl)carbamoyl]benzoate
CID 23714617
2-methoxy-N-[(2S)-1-methylsulfanylpropan-2-yl]benzamide
CID 58370506
N-butan-2-yl-2-iodobenzamide
CID 3344108
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060
2-iodo-6-methyl-N-propan-2-ylbenzamide
CID 162534014
3-amino-2-ethoxy-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 113472635
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide;1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-3-iodo-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 158365640
3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 123790191
3-chloro-2-(1-ethylsulfanylpropan-2-ylcarbamoyl)benzoic acid
CID 66722525
3,5-dihydroxy-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 104939035

Frequently Asked Questions

What is the IUPAC name of lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate?
The IUPAC name of lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate (CID 69464715) is lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate.
What is the SMILES notation for lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate?
The canonical SMILES for lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate is CSCC(C)NC(=O)c1c(I)cccc1C(=O)[O-].[Li+].
What is the InChIKey of lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate?
The InChIKey is GWBKAOLYHPEQNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14INO3S.Li/c1-7(6-18-2)14-11(15)10-8(12(16)17)4-3-5-9(10)13;/h3-5,7H,6H2,1-2H3,(H,14,15)(H,16,17);/q;+1/p-1.
What are the key properties of lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate?
lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate has a molecular weight of 385.15 g/mol, XLogP of -1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-iodo-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoate is sourced from PubChem (CID 69464715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).