2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol

C16H32N2OS — CID 56860879

IUPAC2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol
SMILESCC(C)(C)CN1CCN(C2CCSCC2)CC1CCO
InChIInChI=1S/C16H32N2OS/c1-16(2,3)13-18-8-7-17(12-15(18)4-9-19)14-5-10-20-11-6-14/h14-15,19H,4-13H2,1-3H3
InChIKeyDCRLGOTZELEMCB-UHFFFAOYSA-N
MW300.51 g/mol
LogP2.30
Rot. Bonds4

About 2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol

2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol (PubChem CID 56860879) has the molecular formula C16H32N2OS and a molecular weight of 300.51 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol
PubChem CID56860879
Molecular FormulaC16H32N2OS
Molecular Weight300.51 g/mol
Exact Mass300.22
IUPAC Name2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol
SMILESCC(C)(C)CN1CCN(C2CCSCC2)CC1CCO
InChIInChI=1S/C16H32N2OS/c1-16(2,3)13-18-8-7-17(12-15(18)4-9-19)14-5-10-20-11-6-14/h14-15,19H,4-13H2,1-3H3
InChIKeyDCRLGOTZELEMCB-UHFFFAOYSA-N
XLogP2.30
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol (CID 56860879) is 2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol is CC(C)(C)CN1CCN(C2CCSCC2)CC1CCO.
What is the InChIKey of 2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol?
The InChIKey is DCRLGOTZELEMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2OS/c1-16(2,3)13-18-8-7-17(12-15(18)4-9-19)14-5-10-20-11-6-14/h14-15,19H,4-13H2,1-3H3.
What are the key properties of 2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol?
2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol has a molecular weight of 300.51 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-dimethylpropyl)-4-(thian-4-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 56860879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).