4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile

C16H18N2O3S — CID 14511116

IUPAC4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile
SMILESCC1(C)C=C(N2CCCCS2(=O)=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C16H18N2O3S/c1-16(2)10-14(18-7-3-4-8-22(18,19)20)13-9-12(11-17)5-6-15(13)21-16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyCVHLVPNJLRTBBB-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.50
Rot. Bonds1

About 4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile

4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile (PubChem CID 14511116) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile
PubChem CID14511116
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile
SMILESCC1(C)C=C(N2CCCCS2(=O)=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C16H18N2O3S/c1-16(2)10-14(18-7-3-4-8-22(18,19)20)13-9-12(11-17)5-6-15(13)21-16/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyCVHLVPNJLRTBBB-UHFFFAOYSA-N
XLogP2.50
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile (CID 14511116) is 4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile is CC1(C)C=C(N2CCCCS2(=O)=O)c2cc(C#N)ccc2O1.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile?
The InChIKey is CVHLVPNJLRTBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-16(2)10-14(18-7-3-4-8-22(18,19)20)13-9-12(11-17)5-6-15(13)21-16/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile?
4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile has a molecular weight of 318.40 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-2,2-dimethylchromene-6-carbonitrile is sourced from PubChem (CID 14511116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).