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

C17H34N2OS — CID 34065860

IUPAC(2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESC[C@@H]1C[C@H](OC[C@@H](S)CN2CCN(C)CC2)CC(C)(C)C1
InChIInChI=1S/C17H34N2OS/c1-14-9-15(11-17(2,3)10-14)20-13-16(21)12-19-7-5-18(4)6-8-19/h14-16,21H,5-13H2,1-4H3/t14-,15+,16+/m1/s1
InChIKeyGIYLELCMDHKFKH-PMPSAXMXSA-N
MW314.54 g/mol
LogP2.76
Rot. Bonds5

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

(2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (PubChem CID 34065860) has the molecular formula C17H34N2OS and a molecular weight of 314.54 g/mol. Its IUPAC name is (2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.

Molecular Properties

Compound Name(2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
PubChem CID34065860
Molecular FormulaC17H34N2OS
Molecular Weight314.54 g/mol
Exact Mass314.24
IUPAC Name(2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESC[C@@H]1C[C@H](OC[C@@H](S)CN2CCN(C)CC2)CC(C)(C)C1
InChIInChI=1S/C17H34N2OS/c1-14-9-15(11-17(2,3)10-14)20-13-16(21)12-19-7-5-18(4)6-8-19/h14-16,21H,5-13H2,1-4H3/t14-,15+,16+/m1/s1
InChIKeyGIYLELCMDHKFKH-PMPSAXMXSA-N
XLogP2.76
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.76
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

(2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 51622716
(2S)-1-(4-phenylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1220362
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 1039060
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
ethyl 4-[(2S)-2-hydroxy-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropyl]piperazine-1-carboxylate
CID 7058801
1-amino-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2770887
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1201810
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493494
(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 124794765
(2R)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087434
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
CID 7087426

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The IUPAC name of (2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (CID 34065860) is (2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.
What is the SMILES notation for (2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The canonical SMILES for (2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is C[C@@H]1C[C@H](OC[C@@H](S)CN2CCN(C)CC2)CC(C)(C)C1.
What is the InChIKey of (2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The InChIKey is GIYLELCMDHKFKH-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H34N2OS/c1-14-9-15(11-17(2,3)10-14)20-13-16(21)12-19-7-5-18(4)6-8-19/h14-16,21H,5-13H2,1-4H3/t14-,15+,16+/m1/s1.
What are the key properties of (2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
(2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol has a molecular weight of 314.54 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylpiperazin-1-yl)-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is sourced from PubChem (CID 34065860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).