[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol

C15H30N2O3S — CID 79634384

IUPAC[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol
SMILESCC(C)NC1(CO)CCCC(N(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H30N2O3S/c1-12(2)16-15(11-18)7-4-5-13(9-15)17(3)14-6-8-21(19,20)10-14/h12-14,16,18H,4-11H2,1-3H3
InChIKeyXEDJCEIGEFVGNM-UHFFFAOYSA-N
MW318.48 g/mol
LogP0.78
Rot. Bonds5

About [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol

[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol (PubChem CID 79634384) 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-(propan-2-ylamino)cyclohexyl]methanol.

Molecular Properties

Compound Name[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol
PubChem CID79634384
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol
SMILESCC(C)NC1(CO)CCCC(N(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C15H30N2O3S/c1-12(2)16-15(11-18)7-4-5-13(9-15)17(3)14-6-8-21(19,20)10-14/h12-14,16,18H,4-11H2,1-3H3
InChIKeyXEDJCEIGEFVGNM-UHFFFAOYSA-N
XLogP0.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

Analyze [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol with MolForge

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Related Compounds

4-[[1-(Hydroxymethyl)cyclohexyl]amino]-1,1-dioxothiolan-3-ol
CID 55082129
[1-[(1,1-Dioxothian-4-yl)amino]cyclohexyl]methanol
CID 55082460
[1-[(1,1-Dioxothiolan-3-yl)amino]-3-methylcyclohexyl]methanol
CID 55086895
[1-(2-Ethylsulfonylethylamino)-3-methylcyclohexyl]methanol
CID 55087031
[1-(2-Ethylsulfonylethylamino)cyclohexyl]methanol
CID 62520826
[1-(2-Methylsulfonylethylamino)cyclohexyl]methanol
CID 62522032
[1-[(1,1-Dioxothiolan-3-yl)amino]cyclohexyl]methanol
CID 62522052
[1-[(1,1-Dioxothian-4-yl)amino]-3-methylcyclohexyl]methanol
CID 62552486
[1-[(1,1-Dioxothiolan-3-yl)amino]-4-methylcyclohexyl]methanol
CID 62552504
4-[[1-(Hydroxymethyl)-3-methylcyclohexyl]amino]-1,1-dioxothiolan-3-ol
CID 62553542
[1-(3-Methylsulfonylpropylamino)cyclohexyl]methanol
CID 63191823
[3-Methyl-1-(3-methylsulfonylpropylamino)cyclohexyl]methanol
CID 63191870

Frequently Asked Questions

What is the IUPAC name of [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol?
The IUPAC name of [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol (CID 79634384) is [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol.
What is the SMILES notation for [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol?
The canonical SMILES for [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol is CC(C)NC1(CO)CCCC(N(C)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol?
The InChIKey is XEDJCEIGEFVGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-12(2)16-15(11-18)7-4-5-13(9-15)17(3)14-6-8-21(19,20)10-14/h12-14,16,18H,4-11H2,1-3H3.
What are the key properties of [3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol?
[3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(propan-2-ylamino)cyclohexyl]methanol has a molecular weight of 318.48 g/mol, XLogP of 0.78, 5 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-(propan-2-ylamino)cyclohexyl]methanol is sourced from PubChem (CID 79634384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).