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

C10H17FN3S+ — CID 164673828

IUPAC(3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium
SMILESCn1ccnc1SC[C@H]1CC[NH2+]C[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/p+1/t8-,9+/m1/s1
InChIKeyFFVMGWTUQYINNO-BDAKNGLRSA-O
MW230.33 g/mol
LogP0.43
Rot. Bonds3

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

(3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium (PubChem CID 164673828) has the molecular formula C10H17FN3S+ and a molecular weight of 230.33 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium
PubChem CID164673828
Molecular FormulaC10H17FN3S+
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name(3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium
SMILESCn1ccnc1SC[C@H]1CC[NH2+]C[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/p+1/t8-,9+/m1/s1
InChIKeyFFVMGWTUQYINNO-BDAKNGLRSA-O
XLogP0.43
TPSA34.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-(2-Methyl-1H-imidazol-1-yl)ethyl)piperidine
CID 6484685
3-(1H-imidazol-1-ylmethyl)-1-[3-(methylthio)propyl]piperidine
CID 56919351
4-((2-Methyl-1H-imidazol-1-yl)methyl)piperidine
CID 25794905
4-[2-(1H-imidazol-1-yl)ethyl]piperidine
CID 13281183
1-methyl-2-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]imidazole
CID 23658977
(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
CID 169128313
(3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylic acid
CID 169773425
3-Fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylic acid
CID 169773426
3-Fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine
CID 169774297
4,4,4-Trifluoro-3-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
CID 43753403
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1-ethylpiperidin-4-yl)methanamine
CID 61788587
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 61788941

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium?
The IUPAC name of (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium (CID 164673828) is (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium.
What is the SMILES notation for (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium?
The canonical SMILES for (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium is Cn1ccnc1SC[C@H]1CC[NH2+]C[C@@H]1F.
What is the InChIKey of (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium?
The InChIKey is FFVMGWTUQYINNO-BDAKNGLRSA-O. 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/p+1/t8-,9+/m1/s1.
What are the key properties of (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium?
(3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium has a molecular weight of 230.33 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-ium is sourced from PubChem (CID 164673828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).