2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol

C9H19NO2S — CID 131140471

IUPAC2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol
SMILESCC(C)(O)CN1CCCS(=O)CC1
InChIInChI=1S/C9H19NO2S/c1-9(2,11)8-10-4-3-6-13(12)7-5-10/h11H,3-8H2,1-2H3
InChIKeyVGHSDLIZMKSNDI-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.21
Rot. Bonds2

About 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol

2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol (PubChem CID 131140471) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol
PubChem CID131140471
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol
SMILESCC(C)(O)CN1CCCS(=O)CC1
InChIInChI=1S/C9H19NO2S/c1-9(2,11)8-10-4-3-6-13(12)7-5-10/h11H,3-8H2,1-2H3
InChIKeyVGHSDLIZMKSNDI-UHFFFAOYSA-N
XLogP0.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol?
The IUPAC name of 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol (CID 131140471) is 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol.
What is the SMILES notation for 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol?
The canonical SMILES for 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol is CC(C)(O)CN1CCCS(=O)CC1.
What is the InChIKey of 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol?
The InChIKey is VGHSDLIZMKSNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(2,11)8-10-4-3-6-13(12)7-5-10/h11H,3-8H2,1-2H3.
What are the key properties of 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol?
2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol has a molecular weight of 205.32 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-oxo-1,4-thiazepan-4-yl)propan-2-ol is sourced from PubChem (CID 131140471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).