2-nitro-9H-thioxanthen-1-amine

C13H10N2O2S — CID 88501015

IUPAC2-nitro-9H-thioxanthen-1-amine
SMILESNc1c([N+](=O)[O-])ccc2c1Cc1ccccc1S2
InChIInChI=1S/C13H10N2O2S/c14-13-9-7-8-3-1-2-4-11(8)18-12(9)6-5-10(13)15(16)17/h1-6H,7,14H2
InChIKeyDWXKIWXUXSHDCM-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.23
Rot. Bonds1

About 2-nitro-9H-thioxanthen-1-amine

2-nitro-9H-thioxanthen-1-amine (PubChem CID 88501015) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-nitro-9H-thioxanthen-1-amine.

Molecular Properties

Compound Name2-nitro-9H-thioxanthen-1-amine
PubChem CID88501015
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Name2-nitro-9H-thioxanthen-1-amine
SMILESNc1c([N+](=O)[O-])ccc2c1Cc1ccccc1S2
InChIInChI=1S/C13H10N2O2S/c14-13-9-7-8-3-1-2-4-11(8)18-12(9)6-5-10(13)15(16)17/h1-6H,7,14H2
InChIKeyDWXKIWXUXSHDCM-UHFFFAOYSA-N
XLogP3.23
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

bis(9H-thioxanthen-1-yl)methanone
CID 67045780
copper;9H-thioxanthene
CID 174315063
dioxotitanium;9H-thioxanthene
CID 174580063
(1S)-6-nitro-2,3-dihydro-1H-indene-1,7-diamine
CID 130657856
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
4,6-dinitrophenoxathiine
CID 102101397
2-(2-nitronaphthalen-1-yl)thianthrene
CID 145442067
5-nitro-2-thia-10,13-diazatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene-9,14-dione
CID 66557023
2-nitroaniline;sulfane
CID 175331446
2-nitroaniline;dihydrochloride
CID 69408891
4,4,5,5-tetramethyl-2-(9H-thioxanthen-1-yl)-1,3,2-dioxaborolane
CID 91546607
27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene
CID 177480209

Frequently Asked Questions

What is the IUPAC name of 2-nitro-9H-thioxanthen-1-amine?
The IUPAC name of 2-nitro-9H-thioxanthen-1-amine (CID 88501015) is 2-nitro-9H-thioxanthen-1-amine.
What is the SMILES notation for 2-nitro-9H-thioxanthen-1-amine?
The canonical SMILES for 2-nitro-9H-thioxanthen-1-amine is Nc1c([N+](=O)[O-])ccc2c1Cc1ccccc1S2.
What is the InChIKey of 2-nitro-9H-thioxanthen-1-amine?
The InChIKey is DWXKIWXUXSHDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c14-13-9-7-8-3-1-2-4-11(8)18-12(9)6-5-10(13)15(16)17/h1-6H,7,14H2.
What are the key properties of 2-nitro-9H-thioxanthen-1-amine?
2-nitro-9H-thioxanthen-1-amine has a molecular weight of 258.30 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-9H-thioxanthen-1-amine is sourced from PubChem (CID 88501015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).