(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol

C11H13NO4S — CID 71712627

IUPAC(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol
SMILESCOc1ccc([C@@H]2SC[C@@H](O)[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-16-8-4-2-7(3-5-8)11-10(12(14)15)9(13)6-17-11/h2-5,9-11,13H,6H2,1H3/t9-,10-,11+/m1/s1
InChIKeyUBWVOIFBRTUPOU-MXWKQRLJSA-N
MW255.30 g/mol
LogP1.49
Rot. Bonds3

About (3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol

(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol (PubChem CID 71712627) has the molecular formula C11H13NO4S and a molecular weight of 255.30 g/mol. Its IUPAC name is (3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol
PubChem CID71712627
Molecular FormulaC11H13NO4S
Molecular Weight255.30 g/mol
Exact Mass255.06
IUPAC Name(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol
SMILESCOc1ccc([C@@H]2SC[C@@H](O)[C@H]2[N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4S/c1-16-8-4-2-7(3-5-8)11-10(12(14)15)9(13)6-17-11/h2-5,9-11,13H,6H2,1H3/t9-,10-,11+/m1/s1
InChIKeyUBWVOIFBRTUPOU-MXWKQRLJSA-N
XLogP1.49
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 101456272
3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 86240008
1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
CID 177399806
(1R,2S,3R,4R,5S)-3-(4-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
CID 101456273
(2R,3S,3aR)-2-(4-methoxyphenyl)-3-nitro-3,3a-dihydro-2H-cyclohepta[b]thiophene
CID 101428482
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-6-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-thiopyran-4-amine
CID 14666811
(2R,3S,4R)-2-(4-methoxyphenyl)-N,N-dimethyl-3-nitro-6-phenyl-3,4-dihydro-2H-thiopyran-4-amine
CID 14666823
(3S,3aS,6aS)-3-hydroxy-5-(4-methoxyphenyl)-2,3,3a,6a-tetrahydrothieno[2,3-c]pyrrole-4,6-dione
CID 122364121
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 6935158
2-(4-methoxyphenyl)-1,3-dithiolane
CID 23175
4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine
CID 102444773

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol?
The IUPAC name of (3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol (CID 71712627) is (3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol.
What is the SMILES notation for (3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol?
The canonical SMILES for (3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol is COc1ccc([C@@H]2SC[C@@H](O)[C@H]2[N+](=O)[O-])cc1.
What is the InChIKey of (3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol?
The InChIKey is UBWVOIFBRTUPOU-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-16-8-4-2-7(3-5-8)11-10(12(14)15)9(13)6-17-11/h2-5,9-11,13H,6H2,1H3/t9-,10-,11+/m1/s1.
What are the key properties of (3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol?
(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol has a molecular weight of 255.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol is sourced from PubChem (CID 71712627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).