1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one

C7H11NOS2 — CID 162418759

IUPAC1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one
SMILESCCC(=O)N1CCCSC1=S
InChIInChI=1S/C7H11NOS2/c1-2-6(9)8-4-3-5-11-7(8)10/h2-5H2,1H3
InChIKeyWLGOCHVDKXJUQU-UHFFFAOYSA-N
MW189.30 g/mol
LogP1.65
Rot. Bonds1

About 1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one

1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one (PubChem CID 162418759) has the molecular formula C7H11NOS2 and a molecular weight of 189.30 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one
PubChem CID162418759
Molecular FormulaC7H11NOS2
Molecular Weight189.30 g/mol
Exact Mass189.03
IUPAC Name1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one
SMILESCCC(=O)N1CCCSC1=S
InChIInChI=1S/C7H11NOS2/c1-2-6(9)8-4-3-5-11-7(8)10/h2-5H2,1H3
InChIKeyWLGOCHVDKXJUQU-UHFFFAOYSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one?
The IUPAC name of 1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one (CID 162418759) is 1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one.
What is the SMILES notation for 1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one?
The canonical SMILES for 1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one is CCC(=O)N1CCCSC1=S.
What is the InChIKey of 1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one?
The InChIKey is WLGOCHVDKXJUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS2/c1-2-6(9)8-4-3-5-11-7(8)10/h2-5H2,1H3.
What are the key properties of 1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one?
1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one has a molecular weight of 189.30 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1,3-thiazinan-3-yl)propan-1-one is sourced from PubChem (CID 162418759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).