2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol

C15H12BrNO3S — CID 135029191

IUPAC2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol
SMILESO=[N+]([O-])C1C(O)c2ccccc2SC1c1cccc(Br)c1
InChIInChI=1S/C15H12BrNO3S/c16-10-5-3-4-9(8-10)15-13(17(19)20)14(18)11-6-1-2-7-12(11)21-15/h1-8,13-15,18H
InChIKeyDMTHVZONZDDAIZ-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.97
Rot. Bonds2

About 2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol

2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol (PubChem CID 135029191) has the molecular formula C15H12BrNO3S and a molecular weight of 366.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol
PubChem CID135029191
Molecular FormulaC15H12BrNO3S
Molecular Weight366.24 g/mol
Exact Mass364.97
IUPAC Name2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol
SMILESO=[N+]([O-])C1C(O)c2ccccc2SC1c1cccc(Br)c1
InChIInChI=1S/C15H12BrNO3S/c16-10-5-3-4-9(8-10)15-13(17(19)20)14(18)11-6-1-2-7-12(11)21-15/h1-8,13-15,18H
InChIKeyDMTHVZONZDDAIZ-UHFFFAOYSA-N
XLogP3.97
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

(2R,3R,4R)-3-nitro-2-thiophen-2-yl-3,4-dihydro-2H-thiochromen-4-ol
CID 102229135
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3751344
methyl (2S,3S,4R,5S)-3-(3-bromophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 132515210
N-[(2S,3R,4R)-2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-2,4,6-trimethylbenzenesulfonamide
CID 139040189
3-(3-bromophenyl)-1-methyl-4-nitropyrrolidine
CID 134162634
3-nitro-1,2,3,4-tetrahydroquinoline-2,4-diol
CID 22320445
[(1S,2R,5S,6R)-6-(3-bromophenyl)-2-hydroxy-2-methyl-5-nitrocyclohexyl]-phenylmethanone
CID 122399534
(2R,3S,4S)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99942157
(3aS,4R,9bS)-4-(3-bromophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51414758
(3aR,4S,9bR)-4-(3-bromophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 28947180
4-(3-bromophenyl)thiolane-3-carboxylic acid
CID 84814033

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol?
The IUPAC name of 2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol (CID 135029191) is 2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol.
What is the SMILES notation for 2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol?
The canonical SMILES for 2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol is O=[N+]([O-])C1C(O)c2ccccc2SC1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol?
The InChIKey is DMTHVZONZDDAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3S/c16-10-5-3-4-9(8-10)15-13(17(19)20)14(18)11-6-1-2-7-12(11)21-15/h1-8,13-15,18H.
What are the key properties of 2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol?
2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol has a molecular weight of 366.24 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-nitro-3,4-dihydro-2H-thiochromen-4-ol is sourced from PubChem (CID 135029191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).