(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium

C17H28NOS+ — CID 7285533

IUPAC(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium
SMILESC[C@H]1C[C@H](C)C[NH+](CCOCCSc2ccccc2)C1
InChIInChI=1S/C17H27NOS/c1-15-12-16(2)14-18(13-15)8-9-19-10-11-20-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3/p+1/t15-,16-/m0/s1
InChIKeyRHUQQLBVJSNVLJ-HOTGVXAUSA-O
MW294.48 g/mol
LogP2.36
Rot. Bonds7

About (3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium

(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium (PubChem CID 7285533) has the molecular formula C17H28NOS+ and a molecular weight of 294.48 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium
PubChem CID7285533
Molecular FormulaC17H28NOS+
Molecular Weight294.48 g/mol
Exact Mass294.19
IUPAC Name(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium
SMILESC[C@H]1C[C@H](C)C[NH+](CCOCCSc2ccccc2)C1
InChIInChI=1S/C17H27NOS/c1-15-12-16(2)14-18(13-15)8-9-19-10-11-20-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3/p+1/t15-,16-/m0/s1
InChIKeyRHUQQLBVJSNVLJ-HOTGVXAUSA-O
XLogP2.36
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium
CID 2183575
(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2182894
(2R,6R)-2,6-dimethyl-4-(2-phenylsulfanylethyl)morpholin-4-ium
CID 7380571
(3R,5R)-3,5-dimethyl-1-[2-[2-(4-propoxyphenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2183281
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylphenoxy)ethyl]piperidin-1-ium
CID 7410857
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
CID 7410808
(3S,5S)-3,5-dimethyl-1-(2-naphthalen-1-yloxyethyl)piperidin-1-ium
CID 7377440
2-pentoxyethylsulfanylbenzene
CID 79403621
2-[2-[2-(2-phenylsulfanylethylsulfanyl)ethoxy]ethylsulfanyl]ethylsulfanylbenzene
CID 100985455
1-methyl-4-[2-(2-phenylsulfanylethoxy)ethyl]piperazine
CID 2992878
(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7410909
1,2-dimethyl-4-(2-phenylsulfanylethyl)piperazine
CID 79315398

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium?
The IUPAC name of (3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium (CID 7285533) is (3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium.
What is the SMILES notation for (3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium?
The canonical SMILES for (3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium is C[C@H]1C[C@H](C)C[NH+](CCOCCSc2ccccc2)C1.
What is the InChIKey of (3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium?
The InChIKey is RHUQQLBVJSNVLJ-HOTGVXAUSA-O. The full InChI is InChI=1S/C17H27NOS/c1-15-12-16(2)14-18(13-15)8-9-19-10-11-20-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3/p+1/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium?
(3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium has a molecular weight of 294.48 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium is sourced from PubChem (CID 7285533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).