1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol

C13H25NO3S — CID 63924131

IUPAC1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol
SMILESO=S1(=O)CCCC(NCC2(O)CCCCCC2)C1
InChIInChI=1S/C13H25NO3S/c15-13(7-3-1-2-4-8-13)11-14-12-6-5-9-18(16,17)10-12/h12,14-15H,1-11H2
InChIKeyDGVHGDXWLWMTBI-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.24
Rot. Bonds3

About 1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol

1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol (PubChem CID 63924131) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol
PubChem CID63924131
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol
SMILESO=S1(=O)CCCC(NCC2(O)CCCCCC2)C1
InChIInChI=1S/C13H25NO3S/c15-13(7-3-1-2-4-8-13)11-14-12-6-5-9-18(16,17)10-12/h12,14-15H,1-11H2
InChIKeyDGVHGDXWLWMTBI-UHFFFAOYSA-N
XLogP1.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol (CID 63924131) is 1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol is O=S1(=O)CCCC(NCC2(O)CCCCCC2)C1.
What is the InChIKey of 1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol?
The InChIKey is DGVHGDXWLWMTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c15-13(7-3-1-2-4-8-13)11-14-12-6-5-9-18(16,17)10-12/h12,14-15H,1-11H2.
What are the key properties of 1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol?
1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol has a molecular weight of 275.41 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1,1-dioxothian-3-yl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 63924131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).