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

C12H23NO2S — CID 62608886

IUPAC2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol
SMILESO=S1CCN(CC2CCCCCC2O)CC1
InChIInChI=1S/C12H23NO2S/c14-12-5-3-1-2-4-11(12)10-13-6-8-16(15)9-7-13/h11-12,14H,1-10H2
InChIKeyMPVGZSMJOJZYGR-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.99
Rot. Bonds2

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

2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol (PubChem CID 62608886) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol
PubChem CID62608886
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol
SMILESO=S1CCN(CC2CCCCCC2O)CC1
InChIInChI=1S/C12H23NO2S/c14-12-5-3-1-2-4-11(12)10-13-6-8-16(15)9-7-13/h11-12,14H,1-10H2
InChIKeyMPVGZSMJOJZYGR-UHFFFAOYSA-N
XLogP0.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.99
H-Bond Donors ≤ 51
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-ol?
The IUPAC name of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol (CID 62608886) is 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol.
What is the SMILES notation for 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol?
The canonical SMILES for 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol is O=S1CCN(CC2CCCCCC2O)CC1.
What is the InChIKey of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol?
The InChIKey is MPVGZSMJOJZYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c14-12-5-3-1-2-4-11(12)10-13-6-8-16(15)9-7-13/h11-12,14H,1-10H2.
What are the key properties of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol?
2-[(1-oxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol has a molecular weight of 245.39 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 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-ol is sourced from PubChem (CID 62608886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).