methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate

C10H14O5S3 — CID 54298793

IUPACmethyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CCCC=C1SCC(=O)S1
InChIInChI=1S/C10H14O5S3/c1-15-8(11)7-18(13,14)5-3-2-4-10-16-6-9(12)17-10/h4H,2-3,5-7H2,1H3
InChIKeySCRSARNUDRBOHO-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.20
Rot. Bonds6

About methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate

methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate (PubChem CID 54298793) has the molecular formula C10H14O5S3 and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate
PubChem CID54298793
Molecular FormulaC10H14O5S3
Molecular Weight310.42 g/mol
Exact Mass310.00
IUPAC Namemethyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CCCC=C1SCC(=O)S1
InChIInChI=1S/C10H14O5S3/c1-15-8(11)7-18(13,14)5-3-2-4-10-16-6-9(12)17-10/h4H,2-3,5-7H2,1H3
InChIKeySCRSARNUDRBOHO-UHFFFAOYSA-N
XLogP1.20
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate?
The IUPAC name of methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate (CID 54298793) is methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate?
The canonical SMILES for methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate is COC(=O)CS(=O)(=O)CCCC=C1SCC(=O)S1.
What is the InChIKey of methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate?
The InChIKey is SCRSARNUDRBOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S3/c1-15-8(11)7-18(13,14)5-3-2-4-10-16-6-9(12)17-10/h4H,2-3,5-7H2,1H3.
What are the key properties of methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate?
methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate has a molecular weight of 310.42 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-oxo-1,3-dithiolan-2-ylidene)butylsulfonyl]acetate is sourced from PubChem (CID 54298793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).