1-propan-2-yl-2-sulfanylideneazecan-4-one

C12H21NOS — CID 101180237

IUPAC1-propan-2-yl-2-sulfanylideneazecan-4-one
SMILESCC(C)N1CCCCCCC(=O)CC1=S
InChIInChI=1S/C12H21NOS/c1-10(2)13-8-6-4-3-5-7-11(14)9-12(13)15/h10H,3-9H2,1-2H3
InChIKeyCMKPGZUSHNWXIM-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.95
Rot. Bonds1

About 1-propan-2-yl-2-sulfanylideneazecan-4-one

1-propan-2-yl-2-sulfanylideneazecan-4-one (PubChem CID 101180237) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 1-propan-2-yl-2-sulfanylideneazecan-4-one.

Molecular Properties

Compound Name1-propan-2-yl-2-sulfanylideneazecan-4-one
PubChem CID101180237
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name1-propan-2-yl-2-sulfanylideneazecan-4-one
SMILESCC(C)N1CCCCCCC(=O)CC1=S
InChIInChI=1S/C12H21NOS/c1-10(2)13-8-6-4-3-5-7-11(14)9-12(13)15/h10H,3-9H2,1-2H3
InChIKeyCMKPGZUSHNWXIM-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.95
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

1-propan-2-ylpyrrolidine-2-thione
CID 22966757
1-methyl-2-sulfanylidene-azacycloundecane-4,6-dione
CID 101180235
1-propan-2-ylazonan-2-one
CID 101216305
1-butyl-2-sulfanylideneazecan-4-one
CID 101180238
1-butyl-2-sulfanylideneazonan-4-one
CID 101180234
cyclododecanone;2-methylpropane
CID 174689717
1-octyl-2-sulfanylideneazocan-4-one
CID 101180232
3-sulfanylidenecyclononan-1-one
CID 150913596
methane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine;1-propan-2-ylpyrrolidin-2-one
CID 161431067
1,3-di(propan-2-yl)-1,3-diazinan-2-one;ethane
CID 157428700
acetylene;1-propan-2-ylpyrrolidin-2-one
CID 178109061
cycloheptane-1,3-dione
CID 4072367

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-sulfanylideneazecan-4-one?
The IUPAC name of 1-propan-2-yl-2-sulfanylideneazecan-4-one (CID 101180237) is 1-propan-2-yl-2-sulfanylideneazecan-4-one.
What is the SMILES notation for 1-propan-2-yl-2-sulfanylideneazecan-4-one?
The canonical SMILES for 1-propan-2-yl-2-sulfanylideneazecan-4-one is CC(C)N1CCCCCCC(=O)CC1=S.
What is the InChIKey of 1-propan-2-yl-2-sulfanylideneazecan-4-one?
The InChIKey is CMKPGZUSHNWXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-10(2)13-8-6-4-3-5-7-11(14)9-12(13)15/h10H,3-9H2,1-2H3.
What are the key properties of 1-propan-2-yl-2-sulfanylideneazecan-4-one?
1-propan-2-yl-2-sulfanylideneazecan-4-one has a molecular weight of 227.37 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-sulfanylideneazecan-4-one is sourced from PubChem (CID 101180237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).