4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine

C17H26N2S — CID 95717402

IUPAC4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
SMILESCc1ccc(SC2CCN(C[C@@H]3CCNC3)CC2)cc1
InChIInChI=1S/C17H26N2S/c1-14-2-4-16(5-3-14)20-17-7-10-19(11-8-17)13-15-6-9-18-12-15/h2-5,15,17-18H,6-13H2,1H3/t15-/m1/s1
InChIKeyGBFQXYJNPSKFCL-OAHLLOKOSA-N
MW290.48 g/mol
LogP3.16
Rot. Bonds4

About 4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine

4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine (PubChem CID 95717402) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
PubChem CID95717402
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
SMILESCc1ccc(SC2CCN(C[C@@H]3CCNC3)CC2)cc1
InChIInChI=1S/C17H26N2S/c1-14-2-4-16(5-3-14)20-17-7-10-19(11-8-17)13-15-6-9-18-12-15/h2-5,15,17-18H,6-13H2,1H3/t15-/m1/s1
InChIKeyGBFQXYJNPSKFCL-OAHLLOKOSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]oxolan-2-one
CID 131936592
3-(4-methylphenyl)sulfanylazepane
CID 79019900
1-[[(3R)-pyrrolidin-3-yl]methyl]pyrrolidine
CID 58880458
ethane;4-ethyl-1-(pyrrolidin-3-ylmethyl)piperidine
CID 166478727
1-[[(3R)-pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 86323550
1-methyl-4-(pyrrolidin-3-ylmethyl)piperazine
CID 14627372
1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 86311653
4-[(4-fluorophenyl)methyl]-1-(pyrrolidin-3-ylmethyl)piperidine
CID 54174979
[5-[[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methyl]furan-2-yl]methanol
CID 50966552
(4-methylphenyl)-[1-(piperidin-4-ylmethyl)piperidin-4-yl]methanone;hydrochloride
CID 119930769
1-(2,6-dimethyl-4-pyridinyl)-4-[[(3S)-pyrrolidin-3-yl]methyl]piperazine
CID 95715719
1-benzyl-4-(pyrrolidin-3-ylmethyl)piperazine;dihydrochloride
CID 56831723

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine (CID 95717402) is 4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine is Cc1ccc(SC2CCN(C[C@@H]3CCNC3)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine?
The InChIKey is GBFQXYJNPSKFCL-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N2S/c1-14-2-4-16(5-3-14)20-17-7-10-19(11-8-17)13-15-6-9-18-12-15/h2-5,15,17-18H,6-13H2,1H3/t15-/m1/s1.
What are the key properties of 4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine?
4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine has a molecular weight of 290.48 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 95717402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).