2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide

C15H31NOS — CID 88914151

IUPAC2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide
SMILESCC(C)(C)CC(C(=O)NC(C)(C)CS)C(C)(C)C
InChIInChI=1S/C15H31NOS/c1-13(2,3)9-11(14(4,5)6)12(17)16-15(7,8)10-18/h11,18H,9-10H2,1-8H3,(H,16,17)
InChIKeyTUGVXZBICFUULH-UHFFFAOYSA-N
MW273.49 g/mol
LogP3.91
Rot. Bonds4

About 2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide

2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide (PubChem CID 88914151) has the molecular formula C15H31NOS and a molecular weight of 273.49 g/mol. Its IUPAC name is 2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide.

Molecular Properties

Compound Name2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide
PubChem CID88914151
Molecular FormulaC15H31NOS
Molecular Weight273.49 g/mol
Exact Mass273.21
IUPAC Name2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide
SMILESCC(C)(C)CC(C(=O)NC(C)(C)CS)C(C)(C)C
InChIInChI=1S/C15H31NOS/c1-13(2,3)9-11(14(4,5)6)12(17)16-15(7,8)10-18/h11,18H,9-10H2,1-8H3,(H,16,17)
InChIKeyTUGVXZBICFUULH-UHFFFAOYSA-N
XLogP3.91
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 53.91
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 2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide?
The IUPAC name of 2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide (CID 88914151) is 2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide.
What is the SMILES notation for 2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide?
The canonical SMILES for 2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide is CC(C)(C)CC(C(=O)NC(C)(C)CS)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide?
The InChIKey is TUGVXZBICFUULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NOS/c1-13(2,3)9-11(14(4,5)6)12(17)16-15(7,8)10-18/h11,18H,9-10H2,1-8H3,(H,16,17).
What are the key properties of 2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide?
2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide has a molecular weight of 273.49 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4-dimethyl-N-(2-methyl-1-sulfanylpropan-2-yl)pentanamide is sourced from PubChem (CID 88914151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).