1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one

C11H10O3S3 — CID 58906037

IUPAC1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one
SMILESCC(=O)C(=C1Sc2ccccc2S1)S(C)(=O)=O
InChIInChI=1S/C11H10O3S3/c1-7(12)10(17(2,13)14)11-15-8-5-3-4-6-9(8)16-11/h3-6H,1-2H3
InChIKeyAYSPRXIVAVMORZ-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.69
Rot. Bonds2

About 1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one

1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one (PubChem CID 58906037) has the molecular formula C11H10O3S3 and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one
PubChem CID58906037
Molecular FormulaC11H10O3S3
Molecular Weight286.40 g/mol
Exact Mass285.98
IUPAC Name1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one
SMILESCC(=O)C(=C1Sc2ccccc2S1)S(C)(=O)=O
InChIInChI=1S/C11H10O3S3/c1-7(12)10(17(2,13)14)11-15-8-5-3-4-6-9(8)16-11/h3-6H,1-2H3
InChIKeyAYSPRXIVAVMORZ-UHFFFAOYSA-N
XLogP2.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoic acid;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 88725230
acetic acid;thianthrene;thianthrene 5-oxide
CID 159806519
biphenylene;propan-2-one
CID 174440223
dihydroxy(oxo)phosphanium;7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 175079585
methanesulfonamide;propan-2-one
CID 158339378
CID 160621349
CID 160621349
methane;naphthalene;propan-2-one
CID 159038766
2-[2,3,4,5-tetrakis(1,3-benzodithiol-2-ylidene)cyclopentylidene]-1,3-benzodithiole
CID 102260692
carbonofluoridic acid;methylsulfonylbenzene
CID 174721962
acetic acid;benzenesulfonic acid;methanesulfonic acid
CID 23154555
2,3-bis(1,3-benzodithiol-2-ylidene)propanal
CID 132555372
[3-(1,3-benzodithiol-2-ylidene)-5-trimethylsilylpenta-1,4-diynyl]-trimethylsilane
CID 101258763

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one?
The IUPAC name of 1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one (CID 58906037) is 1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one.
What is the SMILES notation for 1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one?
The canonical SMILES for 1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one is CC(=O)C(=C1Sc2ccccc2S1)S(C)(=O)=O.
What is the InChIKey of 1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one?
The InChIKey is AYSPRXIVAVMORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S3/c1-7(12)10(17(2,13)14)11-15-8-5-3-4-6-9(8)16-11/h3-6H,1-2H3.
What are the key properties of 1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one?
1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one has a molecular weight of 286.40 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodithiol-2-ylidene)-1-methylsulfonylpropan-2-one is sourced from PubChem (CID 58906037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).