2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide

C12H17NOS — CID 47160181

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide
SMILESCc1cc(C)cc(CSC(C)C(N)=O)c1
InChIInChI=1S/C12H17NOS/c1-8-4-9(2)6-11(5-8)7-15-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H2,13,14)
InChIKeyLTMJITHNIGZKRP-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.41
Rot. Bonds4

About 2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide

2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide (PubChem CID 47160181) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide
PubChem CID47160181
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide
SMILESCc1cc(C)cc(CSC(C)C(N)=O)c1
InChIInChI=1S/C12H17NOS/c1-8-4-9(2)6-11(5-8)7-15-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H2,13,14)
InChIKeyLTMJITHNIGZKRP-UHFFFAOYSA-N
XLogP2.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide (CID 47160181) is 2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide is Cc1cc(C)cc(CSC(C)C(N)=O)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide?
The InChIKey is LTMJITHNIGZKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-8-4-9(2)6-11(5-8)7-15-10(3)12(13)14/h4-6,10H,7H2,1-3H3,(H2,13,14).
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide?
2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide has a molecular weight of 223.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 47160181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).