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

C18H36N2OS — CID 51622716

IUPAC(2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESCCN1CCN(C[C@H](S)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CC1
InChIInChI=1S/C18H36N2OS/c1-5-19-6-8-20(9-7-19)13-17(22)14-21-16-10-15(2)11-18(3,4)12-16/h15-17,22H,5-14H2,1-4H3/t15-,16+,17-/m0/s1
InChIKeyMHXZIESENXBTBB-BBWFWOEESA-N
MW328.57 g/mol
LogP3.15
Rot. Bonds6

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

(2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (PubChem CID 51622716) has the molecular formula C18H36N2OS and a molecular weight of 328.57 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
PubChem CID51622716
Molecular FormulaC18H36N2OS
Molecular Weight328.57 g/mol
Exact Mass328.25
IUPAC Name(2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol
SMILESCCN1CCN(C[C@H](S)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CC1
InChIInChI=1S/C18H36N2OS/c1-5-19-6-8-20(9-7-19)13-17(22)14-21-16-10-15(2)11-18(3,4)12-16/h15-17,22H,5-14H2,1-4H3/t15-,16+,17-/m0/s1
InChIKeyMHXZIESENXBTBB-BBWFWOEESA-N
XLogP3.15
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol (CID 51622716) is (2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is CCN1CCN(C[C@H](S)CO[C@@H]2C[C@H](C)CC(C)(C)C2)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
The InChIKey is MHXZIESENXBTBB-BBWFWOEESA-N. The full InChI is InChI=1S/C18H36N2OS/c1-5-19-6-8-20(9-7-19)13-17(22)14-21-16-10-15(2)11-18(3,4)12-16/h15-17,22H,5-14H2,1-4H3/t15-,16+,17-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol?
(2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol has a molecular weight of 328.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-1-yl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropane-2-thiol is sourced from PubChem (CID 51622716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).