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

C22H36FN2OS+ — CID 7087434

IUPAC(2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESC[C@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1
InChIInChI=1S/C22H35FN2OS/c1-17-12-20(14-22(2,3)13-17)26-16-21(27)15-24-8-10-25(11-9-24)19-6-4-18(23)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3/p+1/t17-,20-,21+/m0/s1
InChIKeyBTIQAQKFOTYDAV-DZFGPLHGSA-O
MW395.61 g/mol
LogP3.06
Rot. Bonds6

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

(2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (PubChem CID 7087434) has the molecular formula C22H36FN2OS+ and a molecular weight of 395.61 g/mol. Its IUPAC name is (2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.

Molecular Properties

Compound Name(2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
PubChem CID7087434
Molecular FormulaC22H36FN2OS+
Molecular Weight395.61 g/mol
Exact Mass395.25
IUPAC Name(2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESC[C@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1
InChIInChI=1S/C22H35FN2OS/c1-17-12-20(14-22(2,3)13-17)26-16-21(27)15-24-8-10-25(11-9-24)19-6-4-18(23)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3/p+1/t17-,20-,21+/m0/s1
InChIKeyBTIQAQKFOTYDAV-DZFGPLHGSA-O
XLogP3.06
TPSA16.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348
(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-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087426
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 6959938
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7125783
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493726
(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
(2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 51622716
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493647
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7179147

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The IUPAC name of (2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (CID 7087434) is (2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.
What is the SMILES notation for (2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The canonical SMILES for (2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is C[C@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(c3ccc(F)cc3)CC2)CC(C)(C)C1.
What is the InChIKey of (2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The InChIKey is BTIQAQKFOTYDAV-DZFGPLHGSA-O. The full InChI is InChI=1S/C22H35FN2OS/c1-17-12-20(14-22(2,3)13-17)26-16-21(27)15-24-8-10-25(11-9-24)19-6-4-18(23)5-7-19/h4-7,17,20-21,27H,8-16H2,1-3H3/p+1/t17-,20-,21+/m0/s1.
What are the key properties of (2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
(2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol has a molecular weight of 395.61 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is sourced from PubChem (CID 7087434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).