3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one

C9H21NOS2 — CID 123178272

IUPAC3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one
SMILESCC(=O)C(C(C)C)N(C)S(C)(C)S
InChIInChI=1S/C9H21NOS2/c1-7(2)9(8(3)11)10(4)13(5,6)12/h7,9,12H,1-6H3
InChIKeyDGTSMYCPPPIZDJ-UHFFFAOYSA-N
MW223.41 g/mol
LogP2.36
Rot. Bonds4

About 3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one

3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one (PubChem CID 123178272) has the molecular formula C9H21NOS2 and a molecular weight of 223.41 g/mol. Its IUPAC name is 3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one
PubChem CID123178272
Molecular FormulaC9H21NOS2
Molecular Weight223.41 g/mol
Exact Mass223.11
IUPAC Name3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one
SMILESCC(=O)C(C(C)C)N(C)S(C)(C)S
InChIInChI=1S/C9H21NOS2/c1-7(2)9(8(3)11)10(4)13(5,6)12/h7,9,12H,1-6H3
InChIKeyDGTSMYCPPPIZDJ-UHFFFAOYSA-N
XLogP2.36
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one?
The IUPAC name of 3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one (CID 123178272) is 3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one.
What is the SMILES notation for 3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one?
The canonical SMILES for 3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one is CC(=O)C(C(C)C)N(C)S(C)(C)S.
What is the InChIKey of 3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one?
The InChIKey is DGTSMYCPPPIZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS2/c1-7(2)9(8(3)11)10(4)13(5,6)12/h7,9,12H,1-6H3.
What are the key properties of 3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one?
3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one has a molecular weight of 223.41 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[dimethyl(sulfanyl)-λ4-sulfanyl]-methylamino]-4-methylpentan-2-one is sourced from PubChem (CID 123178272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).