1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol

C11H23NO3S — CID 136537172

IUPAC1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCC(C)(C)S(=O)(=O)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2,13)9-12-6-5-11(3,4)16(14,15)8-7-12/h13H,5-9H2,1-4H3
InChIKeyQIFKICVLVQCCKH-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.66
Rot. Bonds2

About 1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol

1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol (PubChem CID 136537172) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
PubChem CID136537172
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCC(C)(C)S(=O)(=O)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2,13)9-12-6-5-11(3,4)16(14,15)8-7-12/h13H,5-9H2,1-4H3
InChIKeyQIFKICVLVQCCKH-UHFFFAOYSA-N
XLogP0.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol (CID 136537172) is 1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol is CC(C)(O)CN1CCC(C)(C)S(=O)(=O)CC1.
What is the InChIKey of 1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol?
The InChIKey is QIFKICVLVQCCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10(2,13)9-12-6-5-11(3,4)16(14,15)8-7-12/h13H,5-9H2,1-4H3.
What are the key properties of 1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol?
1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol has a molecular weight of 249.38 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 136537172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).