2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one

C12H21NO2S — CID 62612879

IUPAC2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCS(=O)CC1
InChIInChI=1S/C12H21NO2S/c14-12-5-3-1-2-4-11(12)10-13-6-8-16(15)9-7-13/h11H,1-10H2
InChIKeySIZYKTYVLHXVPC-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.20
Rot. Bonds2

About 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one

2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one (PubChem CID 62612879) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one
PubChem CID62612879
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one
SMILESO=C1CCCCCC1CN1CCS(=O)CC1
InChIInChI=1S/C12H21NO2S/c14-12-5-3-1-2-4-11(12)10-13-6-8-16(15)9-7-13/h11H,1-10H2
InChIKeySIZYKTYVLHXVPC-UHFFFAOYSA-N
XLogP1.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one?
The IUPAC name of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one (CID 62612879) is 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one?
The canonical SMILES for 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one is O=C1CCCCCC1CN1CCS(=O)CC1.
What is the InChIKey of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one?
The InChIKey is SIZYKTYVLHXVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c14-12-5-3-1-2-4-11(12)10-13-6-8-16(15)9-7-13/h11H,1-10H2.
What are the key properties of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one?
2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one has a molecular weight of 243.37 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-one is sourced from PubChem (CID 62612879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).