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

C11H23NOS — CID 89291164

IUPAC3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
SMILESCC(C)(C)CC(C)(C)NC(=O)CCS
InChIInChI=1S/C11H23NOS/c1-10(2,3)8-11(4,5)12-9(13)6-7-14/h14H,6-8H2,1-5H3,(H,12,13)
InChIKeyXUBUGRNTZOMTOU-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.64
Rot. Bonds4

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

3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide (PubChem CID 89291164) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide.

Molecular Properties

Compound Name3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
PubChem CID89291164
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
SMILESCC(C)(C)CC(C)(C)NC(=O)CCS
InChIInChI=1S/C11H23NOS/c1-10(2,3)8-11(4,5)12-9(13)6-7-14/h14H,6-8H2,1-5H3,(H,12,13)
InChIKeyXUBUGRNTZOMTOU-UHFFFAOYSA-N
XLogP2.64
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The IUPAC name of 3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide (CID 89291164) is 3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide.
What is the SMILES notation for 3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The canonical SMILES for 3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide is CC(C)(C)CC(C)(C)NC(=O)CCS.
What is the InChIKey of 3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The InChIKey is XUBUGRNTZOMTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-10(2,3)8-11(4,5)12-9(13)6-7-14/h14H,6-8H2,1-5H3,(H,12,13).
What are the key properties of 3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide?
3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide has a molecular weight of 217.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide is sourced from PubChem (CID 89291164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).