[1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol

C12H24N2O3S — CID 79640157

IUPAC[1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol
SMILESCN(C1CCCC(N)(CO)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O3S/c1-14(11-4-6-18(16,17)8-11)10-3-2-5-12(13,7-10)9-15/h10-11,15H,2-9,13H2,1H3
InChIKeyHFFWRENJIXKCFQ-UHFFFAOYSA-N
MW276.40 g/mol
LogP-0.26
Rot. Bonds3

About [1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol

[1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol (PubChem CID 79640157) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is [1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol
PubChem CID79640157
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name[1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol
SMILESCN(C1CCCC(N)(CO)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H24N2O3S/c1-14(11-4-6-18(16,17)8-11)10-3-2-5-12(13,7-10)9-15/h10-11,15H,2-9,13H2,1H3
InChIKeyHFFWRENJIXKCFQ-UHFFFAOYSA-N
XLogP-0.26
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol?
The IUPAC name of [1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol (CID 79640157) is [1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol.
What is the SMILES notation for [1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol?
The canonical SMILES for [1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol is CN(C1CCCC(N)(CO)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of [1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol?
The InChIKey is HFFWRENJIXKCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-14(11-4-6-18(16,17)8-11)10-3-2-5-12(13,7-10)9-15/h10-11,15H,2-9,13H2,1H3.
What are the key properties of [1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol?
[1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol has a molecular weight of 276.40 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]cyclohexyl]methanol is sourced from PubChem (CID 79640157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).