(3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione

C13H13F3N2O2S — CID 126569888

IUPAC(3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CC[C@](F)(CF)C(=S)N1
InChIInChI=1S/C13H13F3N2O2S/c1-12(4-5-13(16,7-14)11(21)17-12)9-6-8(18(19)20)2-3-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,17,21)/t12-,13-/m0/s1
InChIKeyHBFGKGOPINVOHW-STQMWFEESA-N
MW318.32 g/mol
LogP3.34
Rot. Bonds3

About (3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione

(3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione (PubChem CID 126569888) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is (3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione.

Molecular Properties

Compound Name(3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione
PubChem CID126569888
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name(3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione
SMILESC[C@@]1(c2cc([N+](=O)[O-])ccc2F)CC[C@](F)(CF)C(=S)N1
InChIInChI=1S/C13H13F3N2O2S/c1-12(4-5-13(16,7-14)11(21)17-12)9-6-8(18(19)20)2-3-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,17,21)/t12-,13-/m0/s1
InChIKeyHBFGKGOPINVOHW-STQMWFEESA-N
XLogP3.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione?
The IUPAC name of (3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione (CID 126569888) is (3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione.
What is the SMILES notation for (3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione?
The canonical SMILES for (3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione is C[C@@]1(c2cc([N+](=O)[O-])ccc2F)CC[C@](F)(CF)C(=S)N1.
What is the InChIKey of (3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione?
The InChIKey is HBFGKGOPINVOHW-STQMWFEESA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-12(4-5-13(16,7-14)11(21)17-12)9-6-8(18(19)20)2-3-10(9)15/h2-3,6H,4-5,7H2,1H3,(H,17,21)/t12-,13-/m0/s1.
What are the key properties of (3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione?
(3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione has a molecular weight of 318.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-fluoro-3-(fluoromethyl)-6-(2-fluoro-5-nitrophenyl)-6-methylpiperidine-2-thione is sourced from PubChem (CID 126569888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).