(3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid

C12H17NO2S — CID 54448721

IUPAC(3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid
SMILESCCCN(C(=O)O)c1ccc(SC)c(C)c1
InChIInChI=1S/C12H17NO2S/c1-4-7-13(12(14)15)10-5-6-11(16-3)9(2)8-10/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyWTKBRXVKCFHNNT-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.61
Rot. Bonds4

About (3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid

(3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid (PubChem CID 54448721) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid.

Molecular Properties

Compound Name(3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid
PubChem CID54448721
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid
SMILESCCCN(C(=O)O)c1ccc(SC)c(C)c1
InChIInChI=1S/C12H17NO2S/c1-4-7-13(12(14)15)10-5-6-11(16-3)9(2)8-10/h5-6,8H,4,7H2,1-3H3,(H,14,15)
InChIKeyWTKBRXVKCFHNNT-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid?
The IUPAC name of (3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid (CID 54448721) is (3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid.
What is the SMILES notation for (3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid?
The canonical SMILES for (3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid is CCCN(C(=O)O)c1ccc(SC)c(C)c1.
What is the InChIKey of (3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid?
The InChIKey is WTKBRXVKCFHNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-7-13(12(14)15)10-5-6-11(16-3)9(2)8-10/h5-6,8H,4,7H2,1-3H3,(H,14,15).
What are the key properties of (3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid?
(3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid has a molecular weight of 239.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-methylsulfanylphenyl)-propylcarbamic acid is sourced from PubChem (CID 54448721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).