(2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol

C22H36N2OS — CID 1220362

IUPAC(2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESC[C@H]1C[C@@H](OC[C@@H](S)CN2CCN(c3ccccc3)CC2)CC(C)(C)C1
InChIInChI=1S/C22H36N2OS/c1-18-13-20(15-22(2,3)14-18)25-17-21(26)16-23-9-11-24(12-10-23)19-7-5-4-6-8-19/h4-8,18,20-21,26H,9-17H2,1-3H3/t18-,20+,21-/m0/s1
InChIKeyYQXCQOOCMWBICS-TYPHKJRUSA-N
MW376.61 g/mol
LogP4.34
Rot. Bonds6

About (2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol

(2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (PubChem CID 1220362) has the molecular formula C22H36N2OS and a molecular weight of 376.61 g/mol. Its IUPAC name is (2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.

Molecular Properties

Compound Name(2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
PubChem CID1220362
Molecular FormulaC22H36N2OS
Molecular Weight376.61 g/mol
Exact Mass376.25
IUPAC Name(2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESC[C@H]1C[C@@H](OC[C@@H](S)CN2CCN(c3ccccc3)CC2)CC(C)(C)C1
InChIInChI=1S/C22H36N2OS/c1-18-13-20(15-22(2,3)14-18)25-17-21(26)16-23-9-11-24(12-10-23)19-7-5-4-6-8-19/h4-8,18,20-21,26H,9-17H2,1-3H3/t18-,20+,21-/m0/s1
InChIKeyYQXCQOOCMWBICS-TYPHKJRUSA-N
XLogP4.34
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1039060
(2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 34065860
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493494
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1201810
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1325518
2-[2-[4-[(2R)-2-sulfanyl-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 97286952
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075
(2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087434
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
CID 16807251
(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 26772403
[1-bromo-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-yl]benzene
CID 65016054
(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The IUPAC name of (2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (CID 1220362) is (2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.
What is the SMILES notation for (2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The canonical SMILES for (2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is C[C@H]1C[C@@H](OC[C@@H](S)CN2CCN(c3ccccc3)CC2)CC(C)(C)C1.
What is the InChIKey of (2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The InChIKey is YQXCQOOCMWBICS-TYPHKJRUSA-N. The full InChI is InChI=1S/C22H36N2OS/c1-18-13-20(15-22(2,3)14-18)25-17-21(26)16-23-9-11-24(12-10-23)19-7-5-4-6-8-19/h4-8,18,20-21,26H,9-17H2,1-3H3/t18-,20+,21-/m0/s1.
What are the key properties of (2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
(2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol has a molecular weight of 376.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is sourced from PubChem (CID 1220362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).