2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide

C9H17NO2S — CID 155400357

IUPAC2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide
SMILESCCC(=O)C(C)(C)C(C)(S)C(N)=O
InChIInChI=1S/C9H17NO2S/c1-5-6(11)8(2,3)9(4,13)7(10)12/h13H,5H2,1-4H3,(H2,10,12)
InChIKeyHFFFUJFIJKLHQT-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.17
Rot. Bonds4

About 2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide

2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide (PubChem CID 155400357) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide.

Molecular Properties

Compound Name2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide
PubChem CID155400357
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide
SMILESCCC(=O)C(C)(C)C(C)(S)C(N)=O
InChIInChI=1S/C9H17NO2S/c1-5-6(11)8(2,3)9(4,13)7(10)12/h13H,5H2,1-4H3,(H2,10,12)
InChIKeyHFFFUJFIJKLHQT-UHFFFAOYSA-N
XLogP1.17
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide?
The IUPAC name of 2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide (CID 155400357) is 2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide.
What is the SMILES notation for 2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide?
The canonical SMILES for 2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide is CCC(=O)C(C)(C)C(C)(S)C(N)=O.
What is the InChIKey of 2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide?
The InChIKey is HFFFUJFIJKLHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-5-6(11)8(2,3)9(4,13)7(10)12/h13H,5H2,1-4H3,(H2,10,12).
What are the key properties of 2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide?
2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide has a molecular weight of 203.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-4-oxo-2-sulfanylhexanamide is sourced from PubChem (CID 155400357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).