(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol

C13H17NO4S — CID 106496669

IUPAC(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
SMILESC[C@H](O)c1ccc(SCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO4S/c1-9(15)10-4-5-13(12(7-10)14(16)17)19-8-11-3-2-6-18-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3/t9-,11?/m0/s1
InChIKeyPFHQCJGWAWLOQX-FTNKSUMCSA-N
MW283.35 g/mol
LogP2.92
Rot. Bonds5

About (1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol

(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol (PubChem CID 106496669) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
PubChem CID106496669
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
SMILESC[C@H](O)c1ccc(SCC2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO4S/c1-9(15)10-4-5-13(12(7-10)14(16)17)19-8-11-3-2-6-18-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3/t9-,11?/m0/s1
InChIKeyPFHQCJGWAWLOQX-FTNKSUMCSA-N
XLogP2.92
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.92
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)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
(1S)-1-[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78938217
N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide
CID 92695061
N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(oxolan-2-ylmethylsulfanyl)benzohydrazide
CID 46371179
(1R)-1-(4-ethylsulfanyl-3-nitrophenyl)ethanol
CID 78951818
(1R)-1-[2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496640
1-[4-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496624
1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835782
methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane
CID 106494838
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 106494705
4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol (CID 106496669) is (1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol is C[C@H](O)c1ccc(SCC2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol?
The InChIKey is PFHQCJGWAWLOQX-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-9(15)10-4-5-13(12(7-10)14(16)17)19-8-11-3-2-6-18-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3/t9-,11?/m0/s1.
What are the key properties of (1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol?
(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol has a molecular weight of 283.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 106496669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).