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

C12H23NO3S — CID 62608843

IUPAC2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol
SMILESO=S1(=O)CCN(CC2CCCCCC2O)CC1
InChIInChI=1S/C12H23NO3S/c14-12-5-3-1-2-4-11(12)10-13-6-8-17(15,16)9-7-13/h11-12,14H,1-10H2
InChIKeyQTSBTLHEXYKVJU-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.66
Rot. Bonds2

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

2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol (PubChem CID 62608843) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol
PubChem CID62608843
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol
SMILESO=S1(=O)CCN(CC2CCCCCC2O)CC1
InChIInChI=1S/C12H23NO3S/c14-12-5-3-1-2-4-11(12)10-13-6-8-17(15,16)9-7-13/h11-12,14H,1-10H2
InChIKeyQTSBTLHEXYKVJU-UHFFFAOYSA-N
XLogP0.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol?
The IUPAC name of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol (CID 62608843) is 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol.
What is the SMILES notation for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol?
The canonical SMILES for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol is O=S1(=O)CCN(CC2CCCCCC2O)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol?
The InChIKey is QTSBTLHEXYKVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c14-12-5-3-1-2-4-11(12)10-13-6-8-17(15,16)9-7-13/h11-12,14H,1-10H2.
What are the key properties of 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol?
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol has a molecular weight of 261.39 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]cycloheptan-1-ol is sourced from PubChem (CID 62608843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).