2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide

C16H25NOS — CID 162659113

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide
SMILESCC(C)C(SCc1ccc(C(C)(C)C)cc1)C(N)=O
InChIInChI=1S/C16H25NOS/c1-11(2)14(15(17)18)19-10-12-6-8-13(9-7-12)16(3,4)5/h6-9,11,14H,10H2,1-5H3,(H2,17,18)
InChIKeyLHKLXZBYRIGULG-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.73
Rot. Bonds5

About 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide

2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide (PubChem CID 162659113) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide
PubChem CID162659113
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide
SMILESCC(C)C(SCc1ccc(C(C)(C)C)cc1)C(N)=O
InChIInChI=1S/C16H25NOS/c1-11(2)14(15(17)18)19-10-12-6-8-13(9-7-12)16(3,4)5/h6-9,11,14H,10H2,1-5H3,(H2,17,18)
InChIKeyLHKLXZBYRIGULG-UHFFFAOYSA-N
XLogP3.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide (CID 162659113) is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide is CC(C)C(SCc1ccc(C(C)(C)C)cc1)C(N)=O.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide?
The InChIKey is LHKLXZBYRIGULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-11(2)14(15(17)18)19-10-12-6-8-13(9-7-12)16(3,4)5/h6-9,11,14H,10H2,1-5H3,(H2,17,18).
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide?
2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide has a molecular weight of 279.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-methylbutanamide is sourced from PubChem (CID 162659113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).