4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol

C13H25NO5S2 — CID 101401308

IUPAC4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol
SMILESCOCOCCCC1(CCC(O)C[N+](=O)[O-])SCCCS1
InChIInChI=1S/C13H25NO5S2/c1-18-11-19-7-2-5-13(20-8-3-9-21-13)6-4-12(15)10-14(16)17/h12,15H,2-11H2,1H3
InChIKeyUTKBKGNNFIUKMB-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.37
Rot. Bonds11

About 4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol

4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol (PubChem CID 101401308) has the molecular formula C13H25NO5S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol.

Molecular Properties

Compound Name4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol
PubChem CID101401308
Molecular FormulaC13H25NO5S2
Molecular Weight339.48 g/mol
Exact Mass339.12
IUPAC Name4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol
SMILESCOCOCCCC1(CCC(O)C[N+](=O)[O-])SCCCS1
InChIInChI=1S/C13H25NO5S2/c1-18-11-19-7-2-5-13(20-8-3-9-21-13)6-4-12(15)10-14(16)17/h12,15H,2-11H2,1H3
InChIKeyUTKBKGNNFIUKMB-UHFFFAOYSA-N
XLogP2.37
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-hydroxybutyl)-1,3-dithian-2-yl]butan-2-ol
CID 593950
methyl 4-hydroxy-5-nitropentanoate
CID 75032951
1-nitropentadecan-2-ol
CID 71389905
(2R)-1-nitrononan-2-ol
CID 24866074
1-nitrotetradecan-2-ol
CID 21398670
4-[3-(methoxymethoxy)propoxy]butane-1,2,3-triol
CID 71369037
(2R)-1-[2-[(2R)-2-hydroxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 135069547
methyl (1R,6S,7R)-7-[3-(methoxymethoxy)propyl]-7-methyl-2-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 95565473
(3S,4S)-1,1,1,2,2-pentadeuterio-14-(methoxymethoxy)tetradecane-3,4-diol
CID 100981820
1-(methoxymethoxy)-6-methylheptane
CID 54450331
(6E,9E,12E,15E)-1-nitrohenicosa-6,9,12,15-tetraen-2-ol
CID 22344850
3,3-dimethyl-1-nitrobutan-2-ol
CID 13023786

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol?
The IUPAC name of 4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol (CID 101401308) is 4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol.
What is the SMILES notation for 4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol?
The canonical SMILES for 4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol is COCOCCCC1(CCC(O)C[N+](=O)[O-])SCCCS1.
What is the InChIKey of 4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol?
The InChIKey is UTKBKGNNFIUKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S2/c1-18-11-19-7-2-5-13(20-8-3-9-21-13)6-4-12(15)10-14(16)17/h12,15H,2-11H2,1H3.
What are the key properties of 4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol?
4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol has a molecular weight of 339.48 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(methoxymethoxy)propyl]-1,3-dithian-2-yl]-1-nitrobutan-2-ol is sourced from PubChem (CID 101401308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).