4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine

C15H20F3NS — CID 56704804

IUPAC4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine
SMILESCc1cccc(SC2CCN(CCC(F)(F)F)CC2)c1
InChIInChI=1S/C15H20F3NS/c1-12-3-2-4-14(11-12)20-13-5-8-19(9-6-13)10-7-15(16,17)18/h2-4,11,13H,5-10H2,1H3
InChIKeyMLCMQUBZRPPEGO-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.50
Rot. Bonds4

About 4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine

4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine (PubChem CID 56704804) has the molecular formula C15H20F3NS and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine.

Molecular Properties

Compound Name4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine
PubChem CID56704804
Molecular FormulaC15H20F3NS
Molecular Weight303.39 g/mol
Exact Mass303.13
IUPAC Name4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine
SMILESCc1cccc(SC2CCN(CCC(F)(F)F)CC2)c1
InChIInChI=1S/C15H20F3NS/c1-12-3-2-4-14(11-12)20-13-5-8-19(9-6-13)10-7-15(16,17)18/h2-4,11,13H,5-10H2,1H3
InChIKeyMLCMQUBZRPPEGO-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(Methylthio)benzyl]thiomorpholine
CID 1377280
(S)-3-(3-Methylsulfanyl-phenyl)-1-propyl-piperidine
CID 10264090
4-Benzyl-1-(2-phenylsulfanyl-ethyl)-piperidine
CID 12045832
1-Propyl-4-[3-(trifluoromethylsulfonyl)phenyl]piperidine
CID 22397831
4-Benzyl-1-(3-phenylsulfanyl-propyl)-piperidine
CID 12045491
1-Methyl-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine
CID 21428762
3-(4-fluorophenyl)sulfanyl-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 9796468
N-[2-(4-fluorophenyl)sulfanylethyl]-N-methyl-2-phenylethanamine
CID 44211152
4-(4-fluorophenyl)sulfanyl-N-methyl-N-(2-phenylethyl)butan-1-amine
CID 44211153
5-(4-fluorophenyl)sulfanyl-N-methyl-N-(2-phenylethyl)pentan-1-amine
CID 44211154
N-[3-(4-fluorophenyl)sulfanylpropyl]-N-methyl-3-phenylpropan-1-amine
CID 44211155
Sulfoxide, 2-piperidinoethyl p-tolyl, hydrochloride
CID 214235

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine?
The IUPAC name of 4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine (CID 56704804) is 4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine.
What is the SMILES notation for 4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine?
The canonical SMILES for 4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine is Cc1cccc(SC2CCN(CCC(F)(F)F)CC2)c1.
What is the InChIKey of 4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine?
The InChIKey is MLCMQUBZRPPEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NS/c1-12-3-2-4-14(11-12)20-13-5-8-19(9-6-13)10-7-15(16,17)18/h2-4,11,13H,5-10H2,1H3.
What are the key properties of 4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine?
4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine has a molecular weight of 303.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)sulfanyl-1-(3,3,3-trifluoropropyl)piperidine is sourced from PubChem (CID 56704804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).