2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide

C13H19NOS — CID 141389448

IUPAC2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide
SMILESCCC(C)(CSc1ccc(C)cc1)C(N)=O
InChIInChI=1S/C13H19NOS/c1-4-13(3,12(14)15)9-16-11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H2,14,15)
InChIKeyMDJCMMSLELDWGU-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.99
Rot. Bonds5

About 2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide

2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide (PubChem CID 141389448) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide.

Molecular Properties

Compound Name2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide
PubChem CID141389448
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide
SMILESCCC(C)(CSc1ccc(C)cc1)C(N)=O
InChIInChI=1S/C13H19NOS/c1-4-13(3,12(14)15)9-16-11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H2,14,15)
InChIKeyMDJCMMSLELDWGU-UHFFFAOYSA-N
XLogP2.99
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide?
The IUPAC name of 2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide (CID 141389448) is 2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide.
What is the SMILES notation for 2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide?
The canonical SMILES for 2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide is CCC(C)(CSc1ccc(C)cc1)C(N)=O.
What is the InChIKey of 2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide?
The InChIKey is MDJCMMSLELDWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-4-13(3,12(14)15)9-16-11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H2,14,15).
What are the key properties of 2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide?
2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide has a molecular weight of 237.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-methylphenyl)sulfanylmethyl]butanamide is sourced from PubChem (CID 141389448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).