trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane

C13H25NO2S2Si — CID 10087331

IUPACtrimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane
SMILESC[Si](C)(C)C1([C@H]2CCCC[C@H]2[N+](=O)[O-])SCCCS1
InChIInChI=1S/C13H25NO2S2Si/c1-19(2,3)13(17-9-6-10-18-13)11-7-4-5-8-12(11)14(15)16/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyFVOMWXDARIPURJ-NWDGAFQWSA-N
MW319.57 g/mol
LogP4.27
Rot. Bonds3

About trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane

trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane (PubChem CID 10087331) has the molecular formula C13H25NO2S2Si and a molecular weight of 319.57 g/mol. Its IUPAC name is trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane
PubChem CID10087331
Molecular FormulaC13H25NO2S2Si
Molecular Weight319.57 g/mol
Exact Mass319.11
IUPAC Nametrimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane
SMILESC[Si](C)(C)C1([C@H]2CCCC[C@H]2[N+](=O)[O-])SCCCS1
InChIInChI=1S/C13H25NO2S2Si/c1-19(2,3)13(17-9-6-10-18-13)11-7-4-5-8-12(11)14(15)16/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyFVOMWXDARIPURJ-NWDGAFQWSA-N
XLogP4.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.57
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

1,2-dinitrocyclohexane
CID 19756713
trans-(1R,2R)-2-nitrocyclohexan-1-ol
CID 12858497
(1R,4aS,5R,8aR)-1,5-dinitro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 124780723
2-chloro-1,3-dinitrocyclohexane
CID 154109386
1-nitro-2-propan-2-ylsulfanylcyclohexane
CID 14026102
2-(2-nitrocyclohexyl)butanal
CID 75048331
2-methoxy-3-nitrooxane
CID 175828059
1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine
CID 164785143
(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol
CID 101493454
6-nitrooxathiane
CID 142632635
methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate
CID 11672968
N-[(4-fluorophenyl)methyl]-N-methyl-2-nitrocyclohexan-1-amine
CID 22485437

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane?
The IUPAC name of trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane (CID 10087331) is trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane.
What is the SMILES notation for trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane?
The canonical SMILES for trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane is C[Si](C)(C)C1([C@H]2CCCC[C@H]2[N+](=O)[O-])SCCCS1.
What is the InChIKey of trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane?
The InChIKey is FVOMWXDARIPURJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H25NO2S2Si/c1-19(2,3)13(17-9-6-10-18-13)11-7-4-5-8-12(11)14(15)16/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane?
trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane has a molecular weight of 319.57 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane is sourced from PubChem (CID 10087331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).