3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide

C12H25NOS — CID 89125689

IUPAC3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
SMILESCSCCC(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H25NOS/c1-11(2,3)9-12(4,5)13-10(14)7-8-15-6/h7-9H2,1-6H3,(H,13,14)
InChIKeyZFORIHQADVWQPB-UHFFFAOYSA-N
MW231.40 g/mol
LogP3.07
Rot. Bonds5

About 3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide

3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide (PubChem CID 89125689) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
PubChem CID89125689
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
SMILESCSCCC(=O)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H25NOS/c1-11(2,3)9-12(4,5)13-10(14)7-8-15-6/h7-9H2,1-6H3,(H,13,14)
InChIKeyZFORIHQADVWQPB-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The IUPAC name of 3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide (CID 89125689) is 3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide.
What is the SMILES notation for 3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The canonical SMILES for 3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide is CSCCC(=O)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The InChIKey is ZFORIHQADVWQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-11(2,3)9-12(4,5)13-10(14)7-8-15-6/h7-9H2,1-6H3,(H,13,14).
What are the key properties of 3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide?
3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide has a molecular weight of 231.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide is sourced from PubChem (CID 89125689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).