[1-(nitromethyl)cyclohexyl]sulfanylbenzene

C13H17NO2S — CID 10848368

IUPAC[1-(nitromethyl)cyclohexyl]sulfanylbenzene
SMILESO=[N+]([O-])CC1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C13H17NO2S/c15-14(16)11-13(9-5-2-6-10-13)17-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeySVDVHRHUVFTGIY-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.76
Rot. Bonds4

About [1-(nitromethyl)cyclohexyl]sulfanylbenzene

[1-(nitromethyl)cyclohexyl]sulfanylbenzene (PubChem CID 10848368) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is [1-(nitromethyl)cyclohexyl]sulfanylbenzene.

Molecular Properties

Compound Name[1-(nitromethyl)cyclohexyl]sulfanylbenzene
PubChem CID10848368
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name[1-(nitromethyl)cyclohexyl]sulfanylbenzene
SMILESO=[N+]([O-])CC1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C13H17NO2S/c15-14(16)11-13(9-5-2-6-10-13)17-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2
InChIKeySVDVHRHUVFTGIY-UHFFFAOYSA-N
XLogP3.76
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of [1-(nitromethyl)cyclohexyl]sulfanylbenzene?
The IUPAC name of [1-(nitromethyl)cyclohexyl]sulfanylbenzene (CID 10848368) is [1-(nitromethyl)cyclohexyl]sulfanylbenzene.
What is the SMILES notation for [1-(nitromethyl)cyclohexyl]sulfanylbenzene?
The canonical SMILES for [1-(nitromethyl)cyclohexyl]sulfanylbenzene is O=[N+]([O-])CC1(Sc2ccccc2)CCCCC1.
What is the InChIKey of [1-(nitromethyl)cyclohexyl]sulfanylbenzene?
The InChIKey is SVDVHRHUVFTGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-14(16)11-13(9-5-2-6-10-13)17-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2.
What are the key properties of [1-(nitromethyl)cyclohexyl]sulfanylbenzene?
[1-(nitromethyl)cyclohexyl]sulfanylbenzene has a molecular weight of 251.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(nitromethyl)cyclohexyl]sulfanylbenzene is sourced from PubChem (CID 10848368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).