7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one

C13H11NO3S — CID 102435735

IUPAC7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one
SMILESO=C1CCCC2Sc3ccc([N+](=O)[O-])cc3C=C12
InChIInChI=1S/C13H11NO3S/c15-11-2-1-3-13-10(11)7-8-6-9(14(16)17)4-5-12(8)18-13/h4-7,13H,1-3H2
InChIKeyVAKRFOLCKXAJFS-UHFFFAOYSA-N
MW261.30 g/mol
LogP3.21
Rot. Bonds1

About 7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one

7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one (PubChem CID 102435735) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one.

Molecular Properties

Compound Name7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one
PubChem CID102435735
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one
SMILESO=C1CCCC2Sc3ccc([N+](=O)[O-])cc3C=C12
InChIInChI=1S/C13H11NO3S/c15-11-2-1-3-13-10(11)7-8-6-9(14(16)17)4-5-12(8)18-13/h4-7,13H,1-3H2
InChIKeyVAKRFOLCKXAJFS-UHFFFAOYSA-N
XLogP3.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one?
The IUPAC name of 7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one (CID 102435735) is 7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one.
What is the SMILES notation for 7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one?
The canonical SMILES for 7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one is O=C1CCCC2Sc3ccc([N+](=O)[O-])cc3C=C12.
What is the InChIKey of 7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one?
The InChIKey is VAKRFOLCKXAJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c15-11-2-1-3-13-10(11)7-8-6-9(14(16)17)4-5-12(8)18-13/h4-7,13H,1-3H2.
What are the key properties of 7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one?
7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one has a molecular weight of 261.30 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3,4,4a-tetrahydrothioxanthen-1-one is sourced from PubChem (CID 102435735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).