2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one

C16H31NO3S — CID 141118188

IUPAC2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one
SMILESCC1(C)CC(=O)NCCCCCCCCCCCS1(=O)=O
InChIInChI=1S/C16H31NO3S/c1-16(2)14-15(18)17-12-10-8-6-4-3-5-7-9-11-13-21(16,19)20/h3-14H2,1-2H3,(H,17,18)
InChIKeySGIRPEAUDXUWKO-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.21
Rot. Bonds

About 2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one

2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one (PubChem CID 141118188) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one.

Molecular Properties

Compound Name2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one
PubChem CID141118188
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one
SMILESCC1(C)CC(=O)NCCCCCCCCCCCS1(=O)=O
InChIInChI=1S/C16H31NO3S/c1-16(2)14-15(18)17-12-10-8-6-4-3-5-7-9-11-13-21(16,19)20/h3-14H2,1-2H3,(H,17,18)
InChIKeySGIRPEAUDXUWKO-UHFFFAOYSA-N
XLogP3.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 100935292
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azepan-2-one;cyclohexane
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azocan-2-one
CID 12657
azacyclotetracosan-2-one
CID 102100276
magnesium azepan-2-one
CID 18987030
bis(azepan-2-one);dihydrochloride
CID 158190902
1,4-diazacyclotetradecan-2-one
CID 20610183
azepan-2-one;pyrrolidin-2-one
CID 22023756
CID 70405773
CID 70405773
bis(azepan-2-one);dimethylsilane
CID 174817428
azepan-2-one;methoxymethane
CID 86733033

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one?
The IUPAC name of 2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one (CID 141118188) is 2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one.
What is the SMILES notation for 2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one?
The canonical SMILES for 2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one is CC1(C)CC(=O)NCCCCCCCCCCCS1(=O)=O.
What is the InChIKey of 2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one?
The InChIKey is SGIRPEAUDXUWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-16(2)14-15(18)17-12-10-8-6-4-3-5-7-9-11-13-21(16,19)20/h3-14H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one?
2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one has a molecular weight of 317.50 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1,1-dioxo-1λ6-thia-5-azacyclohexadecan-4-one is sourced from PubChem (CID 141118188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).