2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol

C14H28N2OS2 — CID 29025041

IUPAC2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol
SMILESCC(C)N1CCN(C2CSCCSC2)C[C@@H]1CCO
InChIInChI=1S/C14H28N2OS2/c1-12(2)16-5-4-15(9-13(16)3-6-17)14-10-18-7-8-19-11-14/h12-14,17H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyGUDLXTFNNCOYNM-ZDUSSCGKSA-N
MW304.53 g/mol
LogP1.61
Rot. Bonds4

About 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol

2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol (PubChem CID 29025041) has the molecular formula C14H28N2OS2 and a molecular weight of 304.53 g/mol. Its IUPAC name is 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol
PubChem CID29025041
Molecular FormulaC14H28N2OS2
Molecular Weight304.53 g/mol
Exact Mass304.16
IUPAC Name2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol
SMILESCC(C)N1CCN(C2CSCCSC2)C[C@@H]1CCO
InChIInChI=1S/C14H28N2OS2/c1-12(2)16-5-4-15(9-13(16)3-6-17)14-10-18-7-8-19-11-14/h12-14,17H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyGUDLXTFNNCOYNM-ZDUSSCGKSA-N
XLogP1.61
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.53
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol (CID 29025041) is 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol is CC(C)N1CCN(C2CSCCSC2)C[C@@H]1CCO.
What is the InChIKey of 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol?
The InChIKey is GUDLXTFNNCOYNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H28N2OS2/c1-12(2)16-5-4-15(9-13(16)3-6-17)14-10-18-7-8-19-11-14/h12-14,17H,3-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol?
2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol has a molecular weight of 304.53 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(1,4-dithiepan-6-yl)-1-propan-2-ylpiperazin-2-yl]ethanol is sourced from PubChem (CID 29025041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).