(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol

C8H9NO4S — CID 102110345

IUPAC(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol
SMILESO=[N+]([O-])[C@@H]1[C@H](O)CS[C@H]1c1ccco1
InChIInChI=1S/C8H9NO4S/c10-5-4-14-8(7(5)9(11)12)6-2-1-3-13-6/h1-3,5,7-8,10H,4H2/t5-,7-,8+/m1/s1
InChIKeyCGTIGXVODHNGOO-NJUXHZRNSA-N
MW215.23 g/mol
LogP1.07
Rot. Bonds2

About (3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol

(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol (PubChem CID 102110345) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is (3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol.

Molecular Properties

Compound Name(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol
PubChem CID102110345
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol
SMILESO=[N+]([O-])[C@@H]1[C@H](O)CS[C@H]1c1ccco1
InChIInChI=1S/C8H9NO4S/c10-5-4-14-8(7(5)9(11)12)6-2-1-3-13-6/h1-3,5,7-8,10H,4H2/t5-,7-,8+/m1/s1
InChIKeyCGTIGXVODHNGOO-NJUXHZRNSA-N
XLogP1.07
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol?
The IUPAC name of (3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol (CID 102110345) is (3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol.
What is the SMILES notation for (3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol?
The canonical SMILES for (3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol is O=[N+]([O-])[C@@H]1[C@H](O)CS[C@H]1c1ccco1.
What is the InChIKey of (3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol?
The InChIKey is CGTIGXVODHNGOO-NJUXHZRNSA-N. The full InChI is InChI=1S/C8H9NO4S/c10-5-4-14-8(7(5)9(11)12)6-2-1-3-13-6/h1-3,5,7-8,10H,4H2/t5-,7-,8+/m1/s1.
What are the key properties of (3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol?
(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol has a molecular weight of 215.23 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol is sourced from PubChem (CID 102110345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).