methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate

C9H12O4S3 — CID 14230914

IUPACmethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate
SMILESCCCS(=O)(=O)C(C(=O)OC)=C1SC=CS1
InChIInChI=1S/C9H12O4S3/c1-3-6-16(11,12)7(8(10)13-2)9-14-4-5-15-9/h4-5H,3,6H2,1-2H3
InChIKeyANLCBCOWNMQRDU-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.10
Rot. Bonds4

About methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate

methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate (PubChem CID 14230914) has the molecular formula C9H12O4S3 and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate
PubChem CID14230914
Molecular FormulaC9H12O4S3
Molecular Weight280.39 g/mol
Exact Mass279.99
IUPAC Namemethyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate
SMILESCCCS(=O)(=O)C(C(=O)OC)=C1SC=CS1
InChIInChI=1S/C9H12O4S3/c1-3-6-16(11,12)7(8(10)13-2)9-14-4-5-15-9/h4-5H,3,6H2,1-2H3
InChIKeyANLCBCOWNMQRDU-UHFFFAOYSA-N
XLogP2.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate?
The IUPAC name of methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate (CID 14230914) is methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate.
What is the SMILES notation for methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate?
The canonical SMILES for methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate is CCCS(=O)(=O)C(C(=O)OC)=C1SC=CS1.
What is the InChIKey of methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate?
The InChIKey is ANLCBCOWNMQRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S3/c1-3-6-16(11,12)7(8(10)13-2)9-14-4-5-15-9/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate?
methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate has a molecular weight of 280.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dithiol-2-ylidene)-2-propylsulfonylacetate is sourced from PubChem (CID 14230914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).