(3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium

C17H27ClNOS+ — CID 2183575

IUPAC(3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium
SMILESC[C@H]1C[C@H](C)C[NH+](CCOCCSc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H26ClNOS/c1-14-11-15(2)13-19(12-14)7-8-20-9-10-21-17-5-3-16(18)4-6-17/h3-6,14-15H,7-13H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeySFMLQAVQSGBTMM-GJZGRUSLSA-O
MW328.93 g/mol
LogP3.01
Rot. Bonds7

About (3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium

(3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium (PubChem CID 2183575) has the molecular formula C17H27ClNOS+ and a molecular weight of 328.93 g/mol. Its IUPAC name is (3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name(3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium
PubChem CID2183575
Molecular FormulaC17H27ClNOS+
Molecular Weight328.93 g/mol
Exact Mass328.15
IUPAC Name(3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium
SMILESC[C@H]1C[C@H](C)C[NH+](CCOCCSc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H26ClNOS/c1-14-11-15(2)13-19(12-14)7-8-20-9-10-21-17-5-3-16(18)4-6-17/h3-6,14-15H,7-13H2,1-2H3/p+1/t14-,15-/m0/s1
InChIKeySFMLQAVQSGBTMM-GJZGRUSLSA-O
XLogP3.01
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.93
LogP ≤ 53.01
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)-3,5-dimethyl-1-[2-(2-phenylsulfanylethoxy)ethyl]piperidin-1-ium
CID 7285533
(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2182894
(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7413183
(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine
CID 2182895
(3R,5R)-3,5-dimethyl-1-[2-(2-naphthalen-1-yloxyethoxy)ethyl]piperidin-1-ium
CID 7411201
2-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylcyclohexyl)ethanamine
CID 66144370
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine
CID 2582694
(3S,5S)-3,5-dimethyl-1-[2-(3-methylphenoxy)ethyl]piperidin-1-ium
CID 7410808
(3R,5R)-1-[2-(4-bromophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7410909
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid
CID 2923533
diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate
CID 2923934

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium?
The IUPAC name of (3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium (CID 2183575) is (3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium.
What is the SMILES notation for (3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium?
The canonical SMILES for (3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium is C[C@H]1C[C@H](C)C[NH+](CCOCCSc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium?
The InChIKey is SFMLQAVQSGBTMM-GJZGRUSLSA-O. The full InChI is InChI=1S/C17H26ClNOS/c1-14-11-15(2)13-19(12-14)7-8-20-9-10-21-17-5-3-16(18)4-6-17/h3-6,14-15H,7-13H2,1-2H3/p+1/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium?
(3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium has a molecular weight of 328.93 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-3,5-dimethylpiperidin-1-ium is sourced from PubChem (CID 2183575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).