1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone

C12H13NOS — CID 102205481

IUPAC1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCCC1)c1ccccc1
InChIInChI=1S/C12H13NOS/c14-11(10-6-2-1-3-7-10)12(15)13-8-4-5-9-13/h1-3,6-7H,4-5,8-9H2
InChIKeyRCJSOMFTABJSEI-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.29
Rot. Bonds2

About 1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone

1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone (PubChem CID 102205481) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone.

Molecular Properties

Compound Name1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone
PubChem CID102205481
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCCC1)c1ccccc1
InChIInChI=1S/C12H13NOS/c14-11(10-6-2-1-3-7-10)12(15)13-8-4-5-9-13/h1-3,6-7H,4-5,8-9H2
InChIKeyRCJSOMFTABJSEI-UHFFFAOYSA-N
XLogP2.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-morpholin-4-yl-1-(4-phenylphenyl)-2-sulfanylideneethanone
CID 130430007
N-phenyl-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 5101723
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1-phenyl-2-piperidin-1-ylethane-1,2-dione;1,1,2,2-tetraphenylethane-1,2-diol
CID 139194610
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(NE)-N-[phenyl(pyrrolidin-1-yl)methylidene]hydroxylamine
CID 15190945
phenyl(pyrrolidin-1-yl)methaneselone
CID 11149100
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone?
The IUPAC name of 1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone (CID 102205481) is 1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone.
What is the SMILES notation for 1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone?
The canonical SMILES for 1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone is O=C(C(=S)N1CCCC1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone?
The InChIKey is RCJSOMFTABJSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c14-11(10-6-2-1-3-7-10)12(15)13-8-4-5-9-13/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone?
1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone has a molecular weight of 219.31 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone is sourced from PubChem (CID 102205481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).