2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid

C7H10O3S3 — CID 87669085

IUPAC2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid
SMILESC=CCOC(=O)SCCOC(=S)S
InChIInChI=1S/C7H10O3S3/c1-2-3-9-6(8)13-5-4-10-7(11)12/h2H,1,3-5H2,(H,11,12)
InChIKeyXHVNCQMVDCBGMF-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.27
Rot. Bonds5

About 2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid

2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid (PubChem CID 87669085) has the molecular formula C7H10O3S3 and a molecular weight of 238.35 g/mol. Its IUPAC name is 2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid.

Molecular Properties

Compound Name2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid
PubChem CID87669085
Molecular FormulaC7H10O3S3
Molecular Weight238.35 g/mol
Exact Mass237.98
IUPAC Name2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid
SMILESC=CCOC(=O)SCCOC(=S)S
InChIInChI=1S/C7H10O3S3/c1-2-3-9-6(8)13-5-4-10-7(11)12/h2H,1,3-5H2,(H,11,12)
InChIKeyXHVNCQMVDCBGMF-UHFFFAOYSA-N
XLogP2.27
TPSA35.53 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 ≤ 52.27
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-fluoroprop-2-enyl] [(1S)-1-fluoroprop-2-enyl]sulfanylformate
CID 89415733
O-prop-2-enyl prop-2-enylsulfanylmethanethioate
CID 88030236
Prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanyl)ethylsulfanylformate
CID 10969341
Prop-2-enyl 2-methylsulfanyl-2-sulfanylideneacetate
CID 12463653
Prop-2-enyl ethylsulfanylcarbothioylsulfanylformate
CID 20252473
Bis(1-sulfanylprop-2-enyl) carbonate
CID 87084585
Prop-2-enyl prop-2-enylsulfanylformate
CID 87499921
2-prop-2-enoxycarbonylsulfanylethylsulfanylmethanethioic S-acid
CID 87669086
Prop-2-enyl 2-sulfanylethylsulfanylformate
CID 89274909
Prop-2-enyl 2-(2-prop-2-enoxycarbonylsulfanylethylsulfanylcarbothioyloxy)ethylsulfanylformate
CID 91195344
Prop-2-enyl ethylsulfanylformate
CID 117791541
Bis(3-sulfanylprop-2-enyl) carbonate
CID 173002840

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid?
The IUPAC name of 2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid (CID 87669085) is 2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid.
What is the SMILES notation for 2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid?
The canonical SMILES for 2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid is C=CCOC(=O)SCCOC(=S)S.
What is the InChIKey of 2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid?
The InChIKey is XHVNCQMVDCBGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S3/c1-2-3-9-6(8)13-5-4-10-7(11)12/h2H,1,3-5H2,(H,11,12).
What are the key properties of 2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid?
2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid has a molecular weight of 238.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoxycarbonylsulfanylethoxymethanedithioic acid is sourced from PubChem (CID 87669085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).