1-nitro-2-propan-2-ylsulfanylcyclohexane

C9H17NO2S — CID 14026102

IUPAC1-nitro-2-propan-2-ylsulfanylcyclohexane
SMILESCC(C)SC1CCCCC1[N+](=O)[O-]
InChIInChI=1S/C9H17NO2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h7-9H,3-6H2,1-2H3
InChIKeyMFUBPIXDUKEKRP-UHFFFAOYSA-N
MW203.31 g/mol
LogP2.72
Rot. Bonds3

About 1-nitro-2-propan-2-ylsulfanylcyclohexane

1-nitro-2-propan-2-ylsulfanylcyclohexane (PubChem CID 14026102) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-nitro-2-propan-2-ylsulfanylcyclohexane.

Molecular Properties

Compound Name1-nitro-2-propan-2-ylsulfanylcyclohexane
PubChem CID14026102
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-nitro-2-propan-2-ylsulfanylcyclohexane
SMILESCC(C)SC1CCCCC1[N+](=O)[O-]
InChIInChI=1S/C9H17NO2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h7-9H,3-6H2,1-2H3
InChIKeyMFUBPIXDUKEKRP-UHFFFAOYSA-N
XLogP2.72
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
methyl (2S)-2-hydroxy-2-[(1R,2S)-2-nitrocyclohexyl]acetate
CID 11672968
1-[(1S,2S)-2-nitrocyclohexyl]-4-propan-2-ylpiperazine
CID 164785143
2-chloro-1,3-dinitrocyclohexane
CID 154109386
2-(2-nitrocyclohexyl)butanal
CID 75048331
(4-methoxyphenyl)-(2-nitrocyclohexyl)methanol
CID 586341
4-methyl-2-nitro-1-propan-2-ylcyclohexane
CID 73030525
2-methoxy-3-nitrooxane
CID 175828059
[(2S)-1-nitropropan-2-yl]cyclohexane
CID 134994410
trimethyl-[2-[(1S,2R)-2-nitrocyclohexyl]-1,3-dithian-2-yl]silane
CID 10087331

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-propan-2-ylsulfanylcyclohexane?
The IUPAC name of 1-nitro-2-propan-2-ylsulfanylcyclohexane (CID 14026102) is 1-nitro-2-propan-2-ylsulfanylcyclohexane.
What is the SMILES notation for 1-nitro-2-propan-2-ylsulfanylcyclohexane?
The canonical SMILES for 1-nitro-2-propan-2-ylsulfanylcyclohexane is CC(C)SC1CCCCC1[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-propan-2-ylsulfanylcyclohexane?
The InChIKey is MFUBPIXDUKEKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(2)13-9-6-4-3-5-8(9)10(11)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-nitro-2-propan-2-ylsulfanylcyclohexane?
1-nitro-2-propan-2-ylsulfanylcyclohexane has a molecular weight of 203.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-propan-2-ylsulfanylcyclohexane is sourced from PubChem (CID 14026102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).