2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid

C7H10O3S3 — CID 87669086

IUPAC2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid
SMILESC=CCOC(=O)SCCSC(=O)S
InChIInChI=1S/C7H10O3S3/c1-2-3-10-6(8)12-4-5-13-7(9)11/h2H,1,3-5H2,(H,9,11)
InChIKeyVDAAPZVXTAGLLD-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.83
Rot. Bonds5

About 2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid

2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid (PubChem CID 87669086) has the molecular formula C7H10O3S3 and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid.

Molecular Properties

Compound Name2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid
PubChem CID87669086
Molecular FormulaC7H10O3S3
Molecular Weight238.35 g/mol
Exact Mass237.98
IUPAC Name2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid
SMILESC=CCOC(=O)SCCSC(=O)S
InChIInChI=1S/C7H10O3S3/c1-2-3-10-6(8)12-4-5-13-7(9)11/h2H,1,3-5H2,(H,9,11)
InChIKeyVDAAPZVXTAGLLD-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid?
The IUPAC name of 2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid (CID 87669086) is 2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid.
What is the SMILES notation for 2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid?
The canonical SMILES for 2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid is C=CCOC(=O)SCCSC(=O)S.
What is the InChIKey of 2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid?
The InChIKey is VDAAPZVXTAGLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S3/c1-2-3-10-6(8)12-4-5-13-7(9)11/h2H,1,3-5H2,(H,9,11).
What are the key properties of 2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid?
2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid has a molecular weight of 238.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid is sourced from PubChem (CID 87669086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).