sulfane;trichloro(nitro)methane

CH2Cl3NO2S — CID 158062482

IUPACsulfane;trichloro(nitro)methane
SMILESO=[N+]([O-])C(Cl)(Cl)Cl.S
InChIInChI=1S/CCl3NO2.H2S/c2-1(3,4)5(6)7;/h;1H2
InChIKeyRAVRCXAREAPRJP-UHFFFAOYSA-N
MW198.46 g/mol
LogP1.70
Rot. Bonds

About sulfane;trichloro(nitro)methane

sulfane;trichloro(nitro)methane (PubChem CID 158062482) has the molecular formula CH2Cl3NO2S and a molecular weight of 198.46 g/mol. Its IUPAC name is sulfane;trichloro(nitro)methane.

Molecular Properties

Compound Namesulfane;trichloro(nitro)methane
PubChem CID158062482
Molecular FormulaCH2Cl3NO2S
Molecular Weight198.46 g/mol
Exact Mass196.89
IUPAC Namesulfane;trichloro(nitro)methane
SMILESO=[N+]([O-])C(Cl)(Cl)Cl.S
InChIInChI=1S/CCl3NO2.H2S/c2-1(3,4)5(6)7;/h;1H2
InChIKeyRAVRCXAREAPRJP-UHFFFAOYSA-N
XLogP1.70
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.46
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

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beryllium;nitrate;tetrahydrate
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1-bromo-3-chloro-3-nitrobutane
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Frequently Asked Questions

What is the IUPAC name of sulfane;trichloro(nitro)methane?
The IUPAC name of sulfane;trichloro(nitro)methane (CID 158062482) is sulfane;trichloro(nitro)methane.
What is the SMILES notation for sulfane;trichloro(nitro)methane?
The canonical SMILES for sulfane;trichloro(nitro)methane is O=[N+]([O-])C(Cl)(Cl)Cl.S.
What is the InChIKey of sulfane;trichloro(nitro)methane?
The InChIKey is RAVRCXAREAPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/CCl3NO2.H2S/c2-1(3,4)5(6)7;/h;1H2.
What are the key properties of sulfane;trichloro(nitro)methane?
sulfane;trichloro(nitro)methane has a molecular weight of 198.46 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;trichloro(nitro)methane is sourced from PubChem (CID 158062482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).