2-[(4-tert-butylphenyl)methylsulfanyl]acetamide

C13H19NOS — CID 67111810

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]acetamide
SMILESCC(C)(C)c1ccc(CSCC(N)=O)cc1
InChIInChI=1S/C13H19NOS/c1-13(2,3)11-6-4-10(5-7-11)8-16-9-12(14)15/h4-7H,8-9H2,1-3H3,(H2,14,15)
InChIKeySPISMSNKHPFOSK-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.70
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methylsulfanyl]acetamide

2-[(4-tert-butylphenyl)methylsulfanyl]acetamide (PubChem CID 67111810) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]acetamide
PubChem CID67111810
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]acetamide
SMILESCC(C)(C)c1ccc(CSCC(N)=O)cc1
InChIInChI=1S/C13H19NOS/c1-13(2,3)11-6-4-10(5-7-11)8-16-9-12(14)15/h4-7H,8-9H2,1-3H3,(H2,14,15)
InChIKeySPISMSNKHPFOSK-UHFFFAOYSA-N
XLogP2.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]acetamide?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]acetamide (CID 67111810) is 2-[(4-tert-butylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]acetamide is CC(C)(C)c1ccc(CSCC(N)=O)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]acetamide?
The InChIKey is SPISMSNKHPFOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-13(2,3)11-6-4-10(5-7-11)8-16-9-12(14)15/h4-7H,8-9H2,1-3H3,(H2,14,15).
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]acetamide?
2-[(4-tert-butylphenyl)methylsulfanyl]acetamide has a molecular weight of 237.37 g/mol, XLogP of 2.70, 4 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]acetamide is sourced from PubChem (CID 67111810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).