6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one

C12H25NO2S2 — CID 153336667

IUPAC6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
SMILESCC(=O)CCCCOCSSCCNC(C)C
InChIInChI=1S/C12H25NO2S2/c1-11(2)13-7-9-16-17-10-15-8-5-4-6-12(3)14/h11,13H,4-10H2,1-3H3
InChIKeyKTEJSEWMPXKDNM-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.10
Rot. Bonds12

About 6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one

6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one (PubChem CID 153336667) has the molecular formula C12H25NO2S2 and a molecular weight of 279.47 g/mol. Its IUPAC name is 6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one.

Molecular Properties

Compound Name6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
PubChem CID153336667
Molecular FormulaC12H25NO2S2
Molecular Weight279.47 g/mol
Exact Mass279.13
IUPAC Name6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
SMILESCC(=O)CCCCOCSSCCNC(C)C
InChIInChI=1S/C12H25NO2S2/c1-11(2)13-7-9-16-17-10-15-8-5-4-6-12(3)14/h11,13H,4-10H2,1-3H3
InChIKeyKTEJSEWMPXKDNM-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one?
The IUPAC name of 6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one (CID 153336667) is 6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one.
What is the SMILES notation for 6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one?
The canonical SMILES for 6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one is CC(=O)CCCCOCSSCCNC(C)C.
What is the InChIKey of 6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one?
The InChIKey is KTEJSEWMPXKDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S2/c1-11(2)13-7-9-16-17-10-15-8-5-4-6-12(3)14/h11,13H,4-10H2,1-3H3.
What are the key properties of 6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one?
6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one has a molecular weight of 279.47 g/mol, XLogP of 3.10, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one is sourced from PubChem (CID 153336667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).