(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine

C10H16FN3S — CID 169128313

IUPAC(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
SMILESCn1ccnc1SC[C@@H]1CCNC[C@H]1F
InChIInChI=1S/C10H16FN3S/c1-14-5-4-13-10(14)15-7-8-2-3-12-6-9(8)11/h4-5,8-9,12H,2-3,6-7H2,1H3/t8-,9+/m0/s1
InChIKeyFFVMGWTUQYINNO-DTWKUNHWSA-N
MW229.32 g/mol
LogP1.46
Rot. Bonds3

About (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine

(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine (PubChem CID 169128313) has the molecular formula C10H16FN3S and a molecular weight of 229.32 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
PubChem CID169128313
Molecular FormulaC10H16FN3S
Molecular Weight229.32 g/mol
Exact Mass229.10
IUPAC Name(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
SMILESCn1ccnc1SC[C@@H]1CCNC[C@H]1F
InChIInChI=1S/C10H16FN3S/c1-14-5-4-13-10(14)15-7-8-2-3-12-6-9(8)11/h4-5,8-9,12H,2-3,6-7H2,1H3/t8-,9+/m0/s1
InChIKeyFFVMGWTUQYINNO-DTWKUNHWSA-N
XLogP1.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine?
The IUPAC name of (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine (CID 169128313) is (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine.
What is the SMILES notation for (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine?
The canonical SMILES for (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine is Cn1ccnc1SC[C@@H]1CCNC[C@H]1F.
What is the InChIKey of (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine?
The InChIKey is FFVMGWTUQYINNO-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H16FN3S/c1-14-5-4-13-10(14)15-7-8-2-3-12-6-9(8)11/h4-5,8-9,12H,2-3,6-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine?
(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine has a molecular weight of 229.32 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine is sourced from PubChem (CID 169128313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).