4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol

C11H21NO4S — CID 55082129

IUPAC4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(NC2(CO)CCCCC2)C1
InChIInChI=1S/C11H21NO4S/c13-8-11(4-2-1-3-5-11)12-9-6-17(15,16)7-10(9)14/h9-10,12-14H,1-8H2
InChIKeyQAOKMLUPEQQMBJ-UHFFFAOYSA-N
MW263.36 g/mol
LogP-0.57
Rot. Bonds3

About 4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol

4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol (PubChem CID 55082129) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol
PubChem CID55082129
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)CC(O)C(NC2(CO)CCCCC2)C1
InChIInChI=1S/C11H21NO4S/c13-8-11(4-2-1-3-5-11)12-9-6-17(15,16)7-10(9)14/h9-10,12-14H,1-8H2
InChIKeyQAOKMLUPEQQMBJ-UHFFFAOYSA-N
XLogP-0.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol (CID 55082129) is 4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol is O=S1(=O)CC(O)C(NC2(CO)CCCCC2)C1.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol?
The InChIKey is QAOKMLUPEQQMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c13-8-11(4-2-1-3-5-11)12-9-6-17(15,16)7-10(9)14/h9-10,12-14H,1-8H2.
What are the key properties of 4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol?
4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol has a molecular weight of 263.36 g/mol, XLogP of -0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 55082129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).