2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol

C13H25NO3S — CID 55094438

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)C(CN(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H25NO3S/c1-10-3-4-13(15)11(7-10)8-14(2)12-5-6-18(16,17)9-12/h10-13,15H,3-9H2,1-2H3
InChIKeyQSNPIEBIPKLPHP-UHFFFAOYSA-N
MW275.41 g/mol
LogP0.90
Rot. Bonds3

About 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol

2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 55094438) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol
PubChem CID55094438
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)C(CN(C)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H25NO3S/c1-10-3-4-13(15)11(7-10)8-14(2)12-5-6-18(16,17)9-12/h10-13,15H,3-9H2,1-2H3
InChIKeyQSNPIEBIPKLPHP-UHFFFAOYSA-N
XLogP0.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol (CID 55094438) is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)C(CN(C)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is QSNPIEBIPKLPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-10-3-4-13(15)11(7-10)8-14(2)12-5-6-18(16,17)9-12/h10-13,15H,3-9H2,1-2H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol?
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 275.41 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 55094438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).