2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol

C15H22NOS+ — CID 172692634

IUPAC2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol
SMILESCC(C)(SC(O)=[N+]1CCCCC1)c1ccccc1
InChIInChI=1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/p+1
InChIKeyBWUPSGJXXPATLU-UHFFFAOYSA-O
MW264.41 g/mol
LogP3.77
Rot. Bonds2

About 2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol

2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol (PubChem CID 172692634) has the molecular formula C15H22NOS+ and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol.

Molecular Properties

Compound Name2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol
PubChem CID172692634
Molecular FormulaC15H22NOS+
Molecular Weight264.41 g/mol
Exact Mass264.14
IUPAC Name2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol
SMILESCC(C)(SC(O)=[N+]1CCCCC1)c1ccccc1
InChIInChI=1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/p+1
InChIKeyBWUPSGJXXPATLU-UHFFFAOYSA-O
XLogP3.77
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Dimepiperate
CID 91679
1-[(Methylsulfanyl)(phenyl)methylidene]piperidin-1-ium iodide
CID 12322622
CID 134888027
CID 134888027
1-[2-(4-Fluorophenyl)-1-methylsulfanylethylidene]piperidin-1-ium
CID 21797128
1-(4-Phenyl-1,3-dithiol-2-ylidene)piperidin-1-ium
CID 431405
S-(2-phenylpropan-2-yl) 2-methylpiperidine-1-carbothioate
CID 12767957
2-Ethyl-4-methyl-2-phenyl-1,4-thiazinane 1-oxide
CID 12849849
2-Ethyl-4,6-dimethyl-2-phenyl-1,4-thiazinane 1-oxide
CID 12849852
(2S,6R)-2-ethyl-4,6-dimethyl-2-phenyl-1,4-thiazinane 1-oxide
CID 12849854
2,4-Dimethyl-2-phenyl-1,4-thiazinane 1-oxide
CID 12849855
(1R,2S)-2,4-dimethyl-2-phenyl-1,4-thiazinane 1-oxide
CID 12849856
1-Methyl-4-(2-phenylethylsulfanyl)piperidine
CID 18722997

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol?
The IUPAC name of 2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol (CID 172692634) is 2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol.
What is the SMILES notation for 2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol?
The canonical SMILES for 2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol is CC(C)(SC(O)=[N+]1CCCCC1)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol?
The InChIKey is BWUPSGJXXPATLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21NOS/c1-15(2,13-9-5-3-6-10-13)18-14(17)16-11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/p+1.
What are the key properties of 2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol?
2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol has a molecular weight of 264.41 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-ylsulfanyl(piperidin-1-ium-1-ylidene)methanol is sourced from PubChem (CID 172692634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).