4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one

C16H29NO3S — CID 20773073

IUPAC4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one
SMILESCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CCS1(=O)=O
InChIInChI=1S/C16H29NO3S/c1-8-10-17-14(18)13(16(5,6)7)12(15(2,3)4)9-11-21(17,19)20/h8-11H2,1-7H3
InChIKeyCPMRUEOQZHOWIY-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.35
Rot. Bonds2

About 4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one

4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one (PubChem CID 20773073) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one.

Molecular Properties

Compound Name4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one
PubChem CID20773073
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one
SMILESCCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CCS1(=O)=O
InChIInChI=1S/C16H29NO3S/c1-8-10-17-14(18)13(16(5,6)7)12(15(2,3)4)9-11-21(17,19)20/h8-11H2,1-7H3
InChIKeyCPMRUEOQZHOWIY-UHFFFAOYSA-N
XLogP3.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one?
The IUPAC name of 4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one (CID 20773073) is 4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one.
What is the SMILES notation for 4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one?
The canonical SMILES for 4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one is CCCN1C(=O)C(C(C)(C)C)=C(C(C)(C)C)CCS1(=O)=O.
What is the InChIKey of 4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one?
The InChIKey is CPMRUEOQZHOWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-8-10-17-14(18)13(16(5,6)7)12(15(2,3)4)9-11-21(17,19)20/h8-11H2,1-7H3.
What are the key properties of 4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one?
4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one has a molecular weight of 315.48 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1,1-dioxo-2-propyl-6,7-dihydrothiazepin-3-one is sourced from PubChem (CID 20773073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).