(2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol

C15H21NO4S — CID 42599214

IUPAC(2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol
SMILESCCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C15H21NO4S/c1-3-21-10-13-8-15(2,17)9-14(20-13)11-4-6-12(7-5-11)16(18)19/h4-7,13-14,17H,3,8-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyMPTDFBGZBJDDLK-ZNMIVQPWSA-N
MW311.40 g/mol
LogP3.32
Rot. Bonds5

About (2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol

(2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol (PubChem CID 42599214) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol.

Molecular Properties

Compound Name(2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol
PubChem CID42599214
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol
SMILESCCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc([N+](=O)[O-])cc2)O1
InChIInChI=1S/C15H21NO4S/c1-3-21-10-13-8-15(2,17)9-14(20-13)11-4-6-12(7-5-11)16(18)19/h4-7,13-14,17H,3,8-10H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyMPTDFBGZBJDDLK-ZNMIVQPWSA-N
XLogP3.32
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.32
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

2-(4-Nitrophenyl)-1,3-oxathiolane
CID 152447
(2S,3R,4R,5S)-6-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4-[(4-nitrophenyl)methoxy]hexane-1,2,3,5-tetrol chloride
CID 127042793
(2R,4R,6S)-4-methyl-2-(4-nitrophenyl)-6-(thiocyanatomethyl)tetrahydro-2H-pyran-4-ol
CID 42599215
(4aR,8R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,8,8a-hexahydrochromene-4,8-diol
CID 134132119
(2R,4aR,7R,8aR)-4,7-dimethyl-2-(4-nitrophenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162651018
(2R,3S,4S)-1-[(2S)-2-hydroxy-2-[(4S,5R)-5-hydroxy-2-(4-nitrophenyl)-1,3-dioxan-4-yl]ethyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol;hydrochloride
CID 171352122
(2R,4S)-4-fluoro-2-(4-nitrophenyl)oxane
CID 153397331
4,5-dimethyl-2-(4-nitrophenyl)-3,6-dihydro-2H-pyran
CID 10933375
(4S,6S)-4-fluoro-2,2-dimethyl-6-(4-nitrophenyl)oxane
CID 154717243
2,5,5-Trimethyl-2-(p-nitrophenyl)-1,3-oxathiane
CID 21578785
para-Nitro-phenylather
CID 90996360
Methyl 2-(4-nitrophenyl)-3-(trifluoromethyl)-1,4-oxathiane-3-carboxylate
CID 53436797

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol?
The IUPAC name of (2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol (CID 42599214) is (2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol.
What is the SMILES notation for (2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol?
The canonical SMILES for (2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol is CCSC[C@@H]1C[C@](C)(O)C[C@H](c2ccc([N+](=O)[O-])cc2)O1.
What is the InChIKey of (2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol?
The InChIKey is MPTDFBGZBJDDLK-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-21-10-13-8-15(2,17)9-14(20-13)11-4-6-12(7-5-11)16(18)19/h4-7,13-14,17H,3,8-10H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of (2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol?
(2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol has a molecular weight of 311.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R)-2-(ethylsulfanylmethyl)-4-methyl-6-(4-nitrophenyl)oxan-4-ol is sourced from PubChem (CID 42599214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).