(2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane

C17H25NO3S — CID 10381548

IUPAC(2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane
SMILESCCCCCCCC[C@H]1S[C@@H]1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25NO3S/c1-2-3-4-5-6-7-11-16-17(22-16)13-21-15-10-8-9-14(12-15)18(19)20/h8-10,12,16-17H,2-7,11,13H2,1H3/t16-,17-/m1/s1
InChIKeyRSSXMEUOLDHTFN-IAGOWNOFSA-N
MW323.46 g/mol
LogP5.21
Rot. Bonds11

About (2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane

(2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane (PubChem CID 10381548) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane.

Molecular Properties

Compound Name(2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane
PubChem CID10381548
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane
SMILESCCCCCCCC[C@H]1S[C@@H]1COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25NO3S/c1-2-3-4-5-6-7-11-16-17(22-16)13-21-15-10-8-9-14(12-15)18(19)20/h8-10,12,16-17H,2-7,11,13H2,1H3/t16-,17-/m1/s1
InChIKeyRSSXMEUOLDHTFN-IAGOWNOFSA-N
XLogP5.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-nitro-3-octoxybenzene
CID 3442932
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
diethyl-(3-nitrophenoxy)-undecoxysilane
CID 91743973
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-(cyclohexylmethoxy)-3-nitrobenzene
CID 112800827
[2-(3-nitrophenoxy)acetyl] pentanoate
CID 174594724
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane?
The IUPAC name of (2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane (CID 10381548) is (2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane.
What is the SMILES notation for (2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane?
The canonical SMILES for (2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane is CCCCCCCC[C@H]1S[C@@H]1COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane?
The InChIKey is RSSXMEUOLDHTFN-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-2-3-4-5-6-7-11-16-17(22-16)13-21-15-10-8-9-14(12-15)18(19)20/h8-10,12,16-17H,2-7,11,13H2,1H3/t16-,17-/m1/s1.
What are the key properties of (2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane?
(2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane has a molecular weight of 323.46 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3-nitrophenoxy)methyl]-3-octylthiirane is sourced from PubChem (CID 10381548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).