5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide

C18H34N2O3S2 — CID 144696750

IUPAC5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide
SMILESCC(C)(CCOC(C)(C)CCNC(=O)CCCCC1CCSS1)N=O
InChIInChI=1S/C18H34N2O3S2/c1-17(2,20-22)11-13-23-18(3,4)10-12-19-16(21)8-6-5-7-15-9-14-24-25-15/h15H,5-14H2,1-4H3,(H,19,21)
InChIKeySPMBWSMPYHLFKP-UHFFFAOYSA-N
MW390.62 g/mol
LogP4.94
Rot. Bonds13

About 5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide

5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide (PubChem CID 144696750) has the molecular formula C18H34N2O3S2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide
PubChem CID144696750
Molecular FormulaC18H34N2O3S2
Molecular Weight390.62 g/mol
Exact Mass390.20
IUPAC Name5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide
SMILESCC(C)(CCOC(C)(C)CCNC(=O)CCCCC1CCSS1)N=O
InChIInChI=1S/C18H34N2O3S2/c1-17(2,20-22)11-13-23-18(3,4)10-12-19-16(21)8-6-5-7-15-9-14-24-25-15/h15H,5-14H2,1-4H3,(H,19,21)
InChIKeySPMBWSMPYHLFKP-UHFFFAOYSA-N
XLogP4.94
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
5-[(3S)-dithiolan-3-yl]-N-(3-hydroxypropyl)pentanamide
CID 96544742
5-(dithiolan-3-yl)-N-[2-[(2-hydroxyacetyl)amino]ethyl]pentanamide
CID 87772162
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 138655599
5-(dithiolan-3-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 91757887
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
dimethoxymethane;5-(dithiolan-3-yl)-N-(3-sulfanylpropyl)pentanamide;ethane;methoxymethane
CID 142801156
2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 165344082
3-[5-(dithiolan-3-yl)pentanoylamino]propane-1-sulfonic acid
CID 91864609
9-(dithiolan-3-yl)-N-[3-(2-methylprop-2-enoylamino)propyl]nonanamide
CID 118143890

Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide (CID 144696750) is 5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide is CC(C)(CCOC(C)(C)CCNC(=O)CCCCC1CCSS1)N=O.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide?
The InChIKey is SPMBWSMPYHLFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3S2/c1-17(2,20-22)11-13-23-18(3,4)10-12-19-16(21)8-6-5-7-15-9-14-24-25-15/h15H,5-14H2,1-4H3,(H,19,21).
What are the key properties of 5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide?
5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide has a molecular weight of 390.62 g/mol, XLogP of 4.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[3-methyl-3-(3-methyl-3-nitrosobutoxy)butyl]pentanamide is sourced from PubChem (CID 144696750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).