(4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane

C13H15FN2OS — CID 139488801

IUPAC(4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane
SMILESC#Cc1ccc(N=S(=O)(F)N2CCCCC2)cc1
InChIInChI=1S/C13H15FN2OS/c1-2-12-6-8-13(9-7-12)15-18(14,17)16-10-4-3-5-11-16/h1,6-9H,3-5,10-11H2
InChIKeyMDRFXNTZXGNUDE-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.05
Rot. Bonds2

About (4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane

(4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane (PubChem CID 139488801) has the molecular formula C13H15FN2OS and a molecular weight of 266.34 g/mol. Its IUPAC name is (4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane.

Molecular Properties

Compound Name(4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane
PubChem CID139488801
Molecular FormulaC13H15FN2OS
Molecular Weight266.34 g/mol
Exact Mass266.09
IUPAC Name(4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane
SMILESC#Cc1ccc(N=S(=O)(F)N2CCCCC2)cc1
InChIInChI=1S/C13H15FN2OS/c1-2-12-6-8-13(9-7-12)15-18(14,17)16-10-4-3-5-11-16/h1,6-9H,3-5,10-11H2
InChIKeyMDRFXNTZXGNUDE-UHFFFAOYSA-N
XLogP3.05
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[N-(4-ethynylphenyl)-S-fluorosulfonimidoyl]pyrrolidine-2-carboxylic acid
CID 134564312
1-[(4-isocyanatophenyl)methylsulfonyl]piperidine
CID 135223101
1-(2-methylsulfonylphenyl)sulfonylazepane
CID 86922481
1-ethynyl-4-(trifluoromethylsulfonyl)benzene
CID 91621575
(4-ethynylphenyl)-phenyldiazene
CID 54055735
N-(4-cyanophenyl)piperidine-1-sulfonamide
CID 28785044
(3-ethynylphenyl)imino-fluoro-oxo-phenyl-λ6-sulfane
CID 118561810
1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one
CID 158323866
4-(4-ethynylphenyl)-N-[(2R)-1-oxopropan-2-yl]piperazine-1-sulfonamide
CID 89080256
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
4-ethynylbenzoic acid;hydrochloride
CID 87425407
1-(2,3,4-trifluorophenyl)sulfonylpiperidine
CID 60639503

Frequently Asked Questions

What is the IUPAC name of (4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane?
The IUPAC name of (4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane (CID 139488801) is (4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane.
What is the SMILES notation for (4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane?
The canonical SMILES for (4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane is C#Cc1ccc(N=S(=O)(F)N2CCCCC2)cc1.
What is the InChIKey of (4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane?
The InChIKey is MDRFXNTZXGNUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2OS/c1-2-12-6-8-13(9-7-12)15-18(14,17)16-10-4-3-5-11-16/h1,6-9H,3-5,10-11H2.
What are the key properties of (4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane?
(4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane has a molecular weight of 266.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylphenyl)imino-fluoro-oxo-piperidin-1-yl-λ6-sulfane is sourced from PubChem (CID 139488801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).