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

C15H30N2O3S — CID 79635383

IUPAC[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol
SMILESCCCNC1(CO)CCCC(N(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H30N2O3S/c1-3-8-16-15(12-18)7-4-5-13(10-15)17(2)14-6-9-21(19,20)11-14/h13-14,16,18H,3-12H2,1-2H3
InChIKeyAENCUFISXJASBE-UHFFFAOYSA-N
MW318.48 g/mol
LogP0.78
Rot. Bonds6

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

[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol (PubChem CID 79635383) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol.

Molecular Properties

Compound Name[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol
PubChem CID79635383
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol
SMILESCCCNC1(CO)CCCC(N(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H30N2O3S/c1-3-8-16-15(12-18)7-4-5-13(10-15)17(2)14-6-9-21(19,20)11-14/h13-14,16,18H,3-12H2,1-2H3
InChIKeyAENCUFISXJASBE-UHFFFAOYSA-N
XLogP0.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol?
The IUPAC name of [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol (CID 79635383) is [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol.
What is the SMILES notation for [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol?
The canonical SMILES for [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol is CCCNC1(CO)CCCC(N(C)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol?
The InChIKey is AENCUFISXJASBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-3-8-16-15(12-18)7-4-5-13(10-15)17(2)14-6-9-21(19,20)11-14/h13-14,16,18H,3-12H2,1-2H3.
What are the key properties of [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol?
[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol has a molecular weight of 318.48 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propylamino)cyclohexyl]methanol is sourced from PubChem (CID 79635383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).