1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one

C13H26N2O3S — CID 142588187

IUPAC1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one
SMILESO=C(CCCCCNS)N1CCC(CO)(CO)CC1
InChIInChI=1S/C13H26N2O3S/c16-10-13(11-17)5-8-15(9-6-13)12(18)4-2-1-3-7-14-19/h14,16-17,19H,1-11H2
InChIKeyQDXGEEXBPIVZCU-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.57
Rot. Bonds8

About 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one

1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one (PubChem CID 142588187) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one.

Molecular Properties

Compound Name1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one
PubChem CID142588187
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one
SMILESO=C(CCCCCNS)N1CCC(CO)(CO)CC1
InChIInChI=1S/C13H26N2O3S/c16-10-13(11-17)5-8-15(9-6-13)12(18)4-2-1-3-7-14-19/h14,16-17,19H,1-11H2
InChIKeyQDXGEEXBPIVZCU-UHFFFAOYSA-N
XLogP0.57
TPSA72.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one?
The IUPAC name of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one (CID 142588187) is 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one.
What is the SMILES notation for 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one?
The canonical SMILES for 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one is O=C(CCCCCNS)N1CCC(CO)(CO)CC1.
What is the InChIKey of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one?
The InChIKey is QDXGEEXBPIVZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c16-10-13(11-17)5-8-15(9-6-13)12(18)4-2-1-3-7-14-19/h14,16-17,19H,1-11H2.
What are the key properties of 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one?
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one has a molecular weight of 290.43 g/mol, XLogP of 0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-(sulfanylamino)hexan-1-one is sourced from PubChem (CID 142588187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).