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

C9H19NO3S — CID 103657314

IUPAC1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO3S/c1-9(2,11)8-10-4-3-6-14(12,13)7-5-10/h11H,3-8H2,1-2H3
InChIKeyCZIXGRLGNCBFSC-UHFFFAOYSA-N
MW221.32 g/mol
LogP-0.12
Rot. Bonds2

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

1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol (PubChem CID 103657314) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
PubChem CID103657314
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol
SMILESCC(C)(O)CN1CCCS(=O)(=O)CC1
InChIInChI=1S/C9H19NO3S/c1-9(2,11)8-10-4-3-6-14(12,13)7-5-10/h11H,3-8H2,1-2H3
InChIKeyCZIXGRLGNCBFSC-UHFFFAOYSA-N
XLogP-0.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol (CID 103657314) is 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol is CC(C)(O)CN1CCCS(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol?
The InChIKey is CZIXGRLGNCBFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-9(2,11)8-10-4-3-6-14(12,13)7-5-10/h11H,3-8H2,1-2H3.
What are the key properties of 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol?
1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol has a molecular weight of 221.32 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,4-thiazepan-4-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 103657314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).