2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one

C9H17NO2S — CID 104936886

IUPAC2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
SMILESCC(C)(O)C(=O)N1CCCSCC1
InChIInChI=1S/C9H17NO2S/c1-9(2,12)8(11)10-4-3-6-13-7-5-10/h12H,3-7H2,1-2H3
InChIKeyABOYZJFIUDRSEC-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.72
Rot. Bonds1

About 2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one

2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one (PubChem CID 104936886) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
PubChem CID104936886
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
SMILESCC(C)(O)C(=O)N1CCCSCC1
InChIInChI=1S/C9H17NO2S/c1-9(2,12)8(11)10-4-3-6-13-7-5-10/h12H,3-7H2,1-2H3
InChIKeyABOYZJFIUDRSEC-UHFFFAOYSA-N
XLogP0.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one (CID 104936886) is 2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one is CC(C)(O)C(=O)N1CCCSCC1.
What is the InChIKey of 2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is ABOYZJFIUDRSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-9(2,12)8(11)10-4-3-6-13-7-5-10/h12H,3-7H2,1-2H3.
What are the key properties of 2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one?
2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 203.31 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 104936886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).