8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one

C14H29NO2S2 — CID 139445208

IUPAC8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one
SMILESCCCC(=O)CCCCOCSSCCNC(C)C
InChIInChI=1S/C14H29NO2S2/c1-4-7-14(16)8-5-6-10-17-12-19-18-11-9-15-13(2)3/h13,15H,4-12H2,1-3H3
InChIKeyNURYQIWLURSFNR-UHFFFAOYSA-N
MW307.53 g/mol
LogP3.88
Rot. Bonds14

About 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one

8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one (PubChem CID 139445208) has the molecular formula C14H29NO2S2 and a molecular weight of 307.53 g/mol. Its IUPAC name is 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one.

Molecular Properties

Compound Name8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one
PubChem CID139445208
Molecular FormulaC14H29NO2S2
Molecular Weight307.53 g/mol
Exact Mass307.16
IUPAC Name8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one
SMILESCCCC(=O)CCCCOCSSCCNC(C)C
InChIInChI=1S/C14H29NO2S2/c1-4-7-14(16)8-5-6-10-17-12-19-18-11-9-15-13(2)3/h13,15H,4-12H2,1-3H3
InChIKeyNURYQIWLURSFNR-UHFFFAOYSA-N
XLogP3.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 53.88
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'}

Analyze 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one with MolForge

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Related Compounds

6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
CID 153336667
5-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]-N-prop-2-enylpentanamide
CID 146499201
1-(2-pent-2-ynoxyethylamino)-6-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]hexan-2-one
CID 153366133
2-methyl-9-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]nonane-3,6-dione;2-methyl-9-[2-(propan-2-ylamino)ethyldisulfanyl]nonane-3,6-dione
CID 159457900
molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate
CID 169266897
1-(propan-2-ylamino)heptan-3-one
CID 116556374
1-(3-methylbutoxy)heptan-4-one
CID 61484387
N-[2-[1-(4-ethoxybutoxy)ethyldisulfanyl]ethyl]propan-2-amine
CID 163281710
1,9-diethoxynonan-5-one
CID 150666797
1-[4-[[2-(butylamino)ethyldisulfanyl]methoxy]butyl]-3-(4-methylpent-2-ynyl)urea
CID 155048814
2-methyl-8-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octan-3-one
CID 165106129
4-pentoxy-N-propan-2-ylbutan-1-amine
CID 62449715

Frequently Asked Questions

What is the IUPAC name of 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one?
The IUPAC name of 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one (CID 139445208) is 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one.
What is the SMILES notation for 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one?
The canonical SMILES for 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one is CCCC(=O)CCCCOCSSCCNC(C)C.
What is the InChIKey of 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one?
The InChIKey is NURYQIWLURSFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S2/c1-4-7-14(16)8-5-6-10-17-12-19-18-11-9-15-13(2)3/h13,15H,4-12H2,1-3H3.
What are the key properties of 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one?
8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one has a molecular weight of 307.53 g/mol, XLogP of 3.88, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]octan-4-one is sourced from PubChem (CID 139445208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).