N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine

C12H20N2O2S2 — CID 136747063

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESO=S1(=O)CCC(C/N=C2/NC3CCCC3CS2)C1
InChIInChI=1S/C12H20N2O2S2/c15-18(16)5-4-9(8-18)6-13-12-14-11-3-1-2-10(11)7-17-12/h9-11H,1-8H2,(H,13,14)
InChIKeyJNIHFDQLRAXIQH-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.28
Rot. Bonds2

About N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine

N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (PubChem CID 136747063) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
PubChem CID136747063
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESO=S1(=O)CCC(C/N=C2/NC3CCCC3CS2)C1
InChIInChI=1S/C12H20N2O2S2/c15-18(16)5-4-9(8-18)6-13-12-14-11-3-1-2-10(11)7-17-12/h9-11H,1-8H2,(H,13,14)
InChIKeyJNIHFDQLRAXIQH-UHFFFAOYSA-N
XLogP1.28
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (CID 136747063) is N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is O=S1(=O)CCC(C/N=C2/NC3CCCC3CS2)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The InChIKey is JNIHFDQLRAXIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c15-18(16)5-4-9(8-18)6-13-12-14-11-3-1-2-10(11)7-17-12/h9-11H,1-8H2,(H,13,14).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine has a molecular weight of 288.44 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).