(5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol

C14H20N2O5S — CID 163883152

IUPAC(5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol
SMILESCC1OC[C@@](C)(O)C(N(C)Sc2ccccc2[N+](=O)[O-])C1O
InChIInChI=1S/C14H20N2O5S/c1-9-12(17)13(14(2,18)8-21-9)15(3)22-11-7-5-4-6-10(11)16(19)20/h4-7,9,12-13,17-18H,8H2,1-3H3/t9?,12?,13?,14-/m1/s1
InChIKeyPVASWASZJQUBDO-WENFXBKJSA-N
MW328.39 g/mol
LogP1.43
Rot. Bonds4

About (5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol

(5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol (PubChem CID 163883152) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is (5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol.

Molecular Properties

Compound Name(5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol
PubChem CID163883152
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name(5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol
SMILESCC1OC[C@@](C)(O)C(N(C)Sc2ccccc2[N+](=O)[O-])C1O
InChIInChI=1S/C14H20N2O5S/c1-9-12(17)13(14(2,18)8-21-9)15(3)22-11-7-5-4-6-10(11)16(19)20/h4-7,9,12-13,17-18H,8H2,1-3H3/t9?,12?,13?,14-/m1/s1
InChIKeyPVASWASZJQUBDO-WENFXBKJSA-N
XLogP1.43
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol?
The IUPAC name of (5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol (CID 163883152) is (5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol.
What is the SMILES notation for (5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol?
The canonical SMILES for (5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol is CC1OC[C@@](C)(O)C(N(C)Sc2ccccc2[N+](=O)[O-])C1O.
What is the InChIKey of (5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol?
The InChIKey is PVASWASZJQUBDO-WENFXBKJSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-9-12(17)13(14(2,18)8-21-9)15(3)22-11-7-5-4-6-10(11)16(19)20/h4-7,9,12-13,17-18H,8H2,1-3H3/t9?,12?,13?,14-/m1/s1.
What are the key properties of (5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol?
(5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol has a molecular weight of 328.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5-dimethyl-4-[methyl-(2-nitrophenyl)sulfanylamino]oxane-3,5-diol is sourced from PubChem (CID 163883152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).