2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol

C14H28N2OS2 — CID 50963111

IUPAC2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol
SMILESCN(CC1CCCN(CCO)C1)C1CSCCSC1
InChIInChI=1S/C14H28N2OS2/c1-15(14-11-18-7-8-19-12-14)9-13-3-2-4-16(10-13)5-6-17/h13-14,17H,2-12H2,1H3
InChIKeyCDTZYKVJPLCMRN-UHFFFAOYSA-N
MW304.53 g/mol
LogP1.47
Rot. Bonds5

About 2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol

2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol (PubChem CID 50963111) has the molecular formula C14H28N2OS2 and a molecular weight of 304.53 g/mol. Its IUPAC name is 2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol
PubChem CID50963111
Molecular FormulaC14H28N2OS2
Molecular Weight304.53 g/mol
Exact Mass304.16
IUPAC Name2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol
SMILESCN(CC1CCCN(CCO)C1)C1CSCCSC1
InChIInChI=1S/C14H28N2OS2/c1-15(14-11-18-7-8-19-12-14)9-13-3-2-4-16(10-13)5-6-17/h13-14,17H,2-12H2,1H3
InChIKeyCDTZYKVJPLCMRN-UHFFFAOYSA-N
XLogP1.47
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.53
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol (CID 50963111) is 2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol is CN(CC1CCCN(CCO)C1)C1CSCCSC1.
What is the InChIKey of 2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol?
The InChIKey is CDTZYKVJPLCMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS2/c1-15(14-11-18-7-8-19-12-14)9-13-3-2-4-16(10-13)5-6-17/h13-14,17H,2-12H2,1H3.
What are the key properties of 2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol?
2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol has a molecular weight of 304.53 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1,4-dithiepan-6-yl(methyl)amino]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 50963111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).