(3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one

C6H12N2O3S — CID 59745131

IUPAC(3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one
SMILESC[C@@H]1NS(=O)(=O)CCCNC1=O
InChIInChI=1S/C6H12N2O3S/c1-5-6(9)7-3-2-4-12(10,11)8-5/h5,8H,2-4H2,1H3,(H,7,9)/t5-/m0/s1
InChIKeyKNBXHWSKJMMZJV-YFKPBYRVSA-N
MW192.24 g/mol
LogP-1.19
Rot. Bonds

About (3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one

(3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one (PubChem CID 59745131) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is (3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one.

Molecular Properties

Compound Name(3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one
PubChem CID59745131
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name(3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one
SMILESC[C@@H]1NS(=O)(=O)CCCNC1=O
InChIInChI=1S/C6H12N2O3S/c1-5-6(9)7-3-2-4-12(10,11)8-5/h5,8H,2-4H2,1H3,(H,7,9)/t5-/m0/s1
InChIKeyKNBXHWSKJMMZJV-YFKPBYRVSA-N
XLogP-1.19
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one?
The IUPAC name of (3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one (CID 59745131) is (3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one.
What is the SMILES notation for (3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one?
The canonical SMILES for (3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one is C[C@@H]1NS(=O)(=O)CCCNC1=O.
What is the InChIKey of (3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one?
The InChIKey is KNBXHWSKJMMZJV-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-5-6(9)7-3-2-4-12(10,11)8-5/h5,8H,2-4H2,1H3,(H,7,9)/t5-/m0/s1.
What are the key properties of (3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one?
(3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one has a molecular weight of 192.24 g/mol, XLogP of -1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1,1-dioxo-1,2,5-thiadiazocan-4-one is sourced from PubChem (CID 59745131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).