3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride

C10H22Cl2N2OS2 — CID 154913675

IUPAC3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCl.Cl.OC1(CNC2CSCCSC2)CCNC1
InChIInChI=1S/C10H20N2OS2.2ClH/c13-10(1-2-11-7-10)8-12-9-5-14-3-4-15-6-9;;/h9,11-13H,1-8H2;2*1H
InChIKeyMEEJJQMLFPYPNG-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.99
Rot. Bonds3

About 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride

3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride (PubChem CID 154913675) has the molecular formula C10H22Cl2N2OS2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride
PubChem CID154913675
Molecular FormulaC10H22Cl2N2OS2
Molecular Weight321.34 g/mol
Exact Mass320.06
IUPAC Name3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride
SMILESCl.Cl.OC1(CNC2CSCCSC2)CCNC1
InChIInChI=1S/C10H20N2OS2.2ClH/c13-10(1-2-11-7-10)8-12-9-5-14-3-4-15-6-9;;/h9,11-13H,1-8H2;2*1H
InChIKeyMEEJJQMLFPYPNG-UHFFFAOYSA-N
XLogP0.99
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(cyclopropylamino)methyl]pyrrolidin-3-ol;hydrochloride
CID 19805339
3-[(thiolan-3-ylamino)methyl]piperidin-3-ol
CID 105470495
3-[(piperidin-4-ylamino)methyl]pyrrolidin-3-ol
CID 105452360
3-[(oxan-4-ylamino)methyl]pyrrolidin-3-ol
CID 105452951
3-(hydroxymethyl)pyrrolidin-3-ol;hydrochloride
CID 86277019
4-[[(4-methylcyclohexyl)amino]methyl]piperidin-4-ol
CID 126846027
3-[(3-hydroxypyrrolidin-3-yl)methyl]-1,1-dimethylurea
CID 114760994
3-[[[1-(2-fluorophenyl)piperidin-4-yl]amino]methyl]pyrrolidin-3-ol
CID 70731573
1-methyl-3-[(thietan-3-ylamino)methyl]pyrrolidin-3-ol
CID 126990341
4-ethyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol
CID 65116047
N-[4-[[(3-hydroxypyrrolidin-3-yl)methylamino]methyl]cyclohexyl]methanesulfonamide
CID 166150807
3-methyl-1-[(thian-3-ylamino)methyl]cyclohexan-1-ol
CID 65116501

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride?
The IUPAC name of 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride (CID 154913675) is 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride.
What is the SMILES notation for 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride?
The canonical SMILES for 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride is Cl.Cl.OC1(CNC2CSCCSC2)CCNC1.
What is the InChIKey of 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride?
The InChIKey is MEEJJQMLFPYPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS2.2ClH/c13-10(1-2-11-7-10)8-12-9-5-14-3-4-15-6-9;;/h9,11-13H,1-8H2;2*1H.
What are the key properties of 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride?
3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride has a molecular weight of 321.34 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dithiepan-6-ylamino)methyl]pyrrolidin-3-ol;dihydrochloride is sourced from PubChem (CID 154913675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).