(2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane

C17H17NO3S — CID 85090302

IUPAC(2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane
SMILESO=[N+]([O-])c1ccc(S[C@H]2CCCO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c19-18(20)14-8-10-15(11-9-14)22-16-7-4-12-21-17(16)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2/t16-,17+/m0/s1
InChIKeyNSUBDAJCOOMARL-DLBZAZTESA-N
MW315.39 g/mol
LogP4.61
Rot. Bonds4

About (2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane

(2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane (PubChem CID 85090302) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane.

Molecular Properties

Compound Name(2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane
PubChem CID85090302
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane
SMILESO=[N+]([O-])c1ccc(S[C@H]2CCCO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C17H17NO3S/c19-18(20)14-8-10-15(11-9-14)22-16-7-4-12-21-17(16)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2/t16-,17+/m0/s1
InChIKeyNSUBDAJCOOMARL-DLBZAZTESA-N
XLogP4.61
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane?
The IUPAC name of (2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane (CID 85090302) is (2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane.
What is the SMILES notation for (2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane?
The canonical SMILES for (2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane is O=[N+]([O-])c1ccc(S[C@H]2CCCO[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane?
The InChIKey is NSUBDAJCOOMARL-DLBZAZTESA-N. The full InChI is InChI=1S/C17H17NO3S/c19-18(20)14-8-10-15(11-9-14)22-16-7-4-12-21-17(16)13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane?
(2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane has a molecular weight of 315.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-nitrophenyl)sulfanyl-2-phenyloxane is sourced from PubChem (CID 85090302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).