3,3-dimethyl-N-(2-sulfanylethyl)pentanamide

C9H19NOS — CID 89042101

IUPAC3,3-dimethyl-N-(2-sulfanylethyl)pentanamide
SMILESCCC(C)(C)CC(=O)NCCS
InChIInChI=1S/C9H19NOS/c1-4-9(2,3)7-8(11)10-5-6-12/h12H,4-7H2,1-3H3,(H,10,11)
InChIKeyAPDXDAFYGBLGIL-UHFFFAOYSA-N
MW189.32 g/mol
LogP1.86
Rot. Bonds5

About 3,3-dimethyl-N-(2-sulfanylethyl)pentanamide

3,3-dimethyl-N-(2-sulfanylethyl)pentanamide (PubChem CID 89042101) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3,3-dimethyl-N-(2-sulfanylethyl)pentanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(2-sulfanylethyl)pentanamide
PubChem CID89042101
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3,3-dimethyl-N-(2-sulfanylethyl)pentanamide
SMILESCCC(C)(C)CC(=O)NCCS
InChIInChI=1S/C9H19NOS/c1-4-9(2,3)7-8(11)10-5-6-12/h12H,4-7H2,1-3H3,(H,10,11)
InChIKeyAPDXDAFYGBLGIL-UHFFFAOYSA-N
XLogP1.86
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 51.86
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 3,3-dimethyl-N-(2-sulfanylethyl)pentanamide?
The IUPAC name of 3,3-dimethyl-N-(2-sulfanylethyl)pentanamide (CID 89042101) is 3,3-dimethyl-N-(2-sulfanylethyl)pentanamide.
What is the SMILES notation for 3,3-dimethyl-N-(2-sulfanylethyl)pentanamide?
The canonical SMILES for 3,3-dimethyl-N-(2-sulfanylethyl)pentanamide is CCC(C)(C)CC(=O)NCCS.
What is the InChIKey of 3,3-dimethyl-N-(2-sulfanylethyl)pentanamide?
The InChIKey is APDXDAFYGBLGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-4-9(2,3)7-8(11)10-5-6-12/h12H,4-7H2,1-3H3,(H,10,11).
What are the key properties of 3,3-dimethyl-N-(2-sulfanylethyl)pentanamide?
3,3-dimethyl-N-(2-sulfanylethyl)pentanamide has a molecular weight of 189.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(2-sulfanylethyl)pentanamide is sourced from PubChem (CID 89042101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).