(1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane

C39H50N2S2 — CID 161192461

IUPAC(1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane
SMILESC.S[C@H](c1ccccc1)[C@H](Cc1ccccc1)N1CCCCC1.S[C@H](c1ccccc1)[C@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C20H25NS.C18H21NS.CH4/c22-20(18-12-6-2-7-13-18)19(21-14-8-3-9-15-21)16-17-10-4-1-5-11-17;20-18(16-11-5-2-6-12-16)17(19-13-7-8-14-19)15-9-3-1-4-10-15;/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2;1-6,9-12,17-18,20H,7-8,13-14H2;1H4/t19-,20+;17-,18+;/m00./s1
InChIKeyUTXDHCZGOQROIA-PKSQETOLSA-N
MW610.98 g/mol
LogP9.89
Rot. Bonds9

About (1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane

(1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane (PubChem CID 161192461) has the molecular formula C39H50N2S2 and a molecular weight of 610.98 g/mol. Its IUPAC name is (1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane.

Molecular Properties

Compound Name(1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane
PubChem CID161192461
Molecular FormulaC39H50N2S2
Molecular Weight610.98 g/mol
Exact Mass610.34
IUPAC Name(1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane
SMILESC.S[C@H](c1ccccc1)[C@H](Cc1ccccc1)N1CCCCC1.S[C@H](c1ccccc1)[C@H](c1ccccc1)N1CCCC1
InChIInChI=1S/C20H25NS.C18H21NS.CH4/c22-20(18-12-6-2-7-13-18)19(21-14-8-3-9-15-21)16-17-10-4-1-5-11-17;20-18(16-11-5-2-6-12-16)17(19-13-7-8-14-19)15-9-3-1-4-10-15;/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2;1-6,9-12,17-18,20H,7-8,13-14H2;1H4/t19-,20+;17-,18+;/m00./s1
InChIKeyUTXDHCZGOQROIA-PKSQETOLSA-N
XLogP9.89
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.98
LogP ≤ 59.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1,6-diphenyl-2,5-dipyrrolidin-1-ylhexane-3,4-diol
CID 142207135
1-(1-phenylpropan-2-yl)piperidine
CID 11321650
(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethanol
CID 23251237
1-[(2R)-2-nitro-1-phenylpropyl]piperidine
CID 134884394
[(2R,3S,4S,5R)-4-diphenylphosphanyloxy-1,6-diphenyl-2,5-di(piperidin-1-yl)hexan-3-yl]oxy-diphenylphosphane
CID 101080221
(1S,2R)-1,2-diphenyl-2-pyrrolidin-1-ylethanol
CID 15065412
(1R,2S)-3-methyl-1-phenyl-2-pyrrolidin-1-ylbutane-1-thiol
CID 23249782
2-phenyl-1-pyrrolidin-1-ylethanol;hydrochloride
CID 70255948
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2-(azepan-1-yl)-1-(4-chlorophenyl)-2-phenylethanol
CID 4019753
1,1,3-triphenyl-2-piperidin-1-ylpropan-1-ol
CID 23250666
(2R,3S)-2-methyl-1,3-diphenyl-3-pyrrolidin-1-ylpropan-1-one
CID 10637492

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane?
The IUPAC name of (1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane (CID 161192461) is (1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane.
What is the SMILES notation for (1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane?
The canonical SMILES for (1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane is C.S[C@H](c1ccccc1)[C@H](Cc1ccccc1)N1CCCCC1.S[C@H](c1ccccc1)[C@H](c1ccccc1)N1CCCC1.
What is the InChIKey of (1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane?
The InChIKey is UTXDHCZGOQROIA-PKSQETOLSA-N. The full InChI is InChI=1S/C20H25NS.C18H21NS.CH4/c22-20(18-12-6-2-7-13-18)19(21-14-8-3-9-15-21)16-17-10-4-1-5-11-17;20-18(16-11-5-2-6-12-16)17(19-13-7-8-14-19)15-9-3-1-4-10-15;/h1-2,4-7,10-13,19-20,22H,3,8-9,14-16H2;1-6,9-12,17-18,20H,7-8,13-14H2;1H4/t19-,20+;17-,18+;/m00./s1.
What are the key properties of (1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane?
(1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane has a molecular weight of 610.98 g/mol, XLogP of 9.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1,3-diphenyl-2-piperidin-1-ylpropane-1-thiol;(1R,2S)-1,2-diphenyl-2-pyrrolidin-1-ylethanethiol;methane is sourced from PubChem (CID 161192461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).