(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one

C17H16NO4S+ — CID 101338374

IUPAC(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one
SMILESC[S+]1C[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H16NO4S/c1-23-10-14(17(20)13-4-2-3-5-15(13)23)16(19)11-6-8-12(9-7-11)18(21)22/h2-9,14,16,19H,10H2,1H3/q+1/t14-,16+,23?/m1/s1
InChIKeyLFCREMZMEPQMMB-MNJWVGMUSA-N
MW330.39 g/mol
LogP2.75
Rot. Bonds3

About (3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one

(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one (PubChem CID 101338374) has the molecular formula C17H16NO4S+ and a molecular weight of 330.39 g/mol. Its IUPAC name is (3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one.

Molecular Properties

Compound Name(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one
PubChem CID101338374
Molecular FormulaC17H16NO4S+
Molecular Weight330.39 g/mol
Exact Mass330.08
IUPAC Name(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one
SMILESC[S+]1C[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21
InChIInChI=1S/C17H16NO4S/c1-23-10-14(17(20)13-4-2-3-5-15(13)23)16(19)11-6-8-12(9-7-11)18(21)22/h2-9,14,16,19H,10H2,1H3/q+1/t14-,16+,23?/m1/s1
InChIKeyLFCREMZMEPQMMB-MNJWVGMUSA-N
XLogP2.75
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', '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

(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 102295657
(3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
CID 101194916
4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11493232
(R)-(4-nitrophenyl)-[(3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl]methanol;hydrate
CID 139081496
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one
CID 132545037
(4-nitrophenyl)-piperidin-2-ylmethanol
CID 68538159
bis(4-nitrophenyl)methanol
CID 12768612
(4R)-4-[(R)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
CID 121224381

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one?
The IUPAC name of (3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one (CID 101338374) is (3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one.
What is the SMILES notation for (3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one?
The canonical SMILES for (3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one is C[S+]1C[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21.
What is the InChIKey of (3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one?
The InChIKey is LFCREMZMEPQMMB-MNJWVGMUSA-N. The full InChI is InChI=1S/C17H16NO4S/c1-23-10-14(17(20)13-4-2-3-5-15(13)23)16(19)11-6-8-12(9-7-11)18(21)22/h2-9,14,16,19H,10H2,1H3/q+1/t14-,16+,23?/m1/s1.
What are the key properties of (3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one?
(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one has a molecular weight of 330.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one is sourced from PubChem (CID 101338374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).