bis(1-sulfanylprop-2-enyl) carbonate

C7H10O3S2 — CID 87084585

IUPACbis(1-sulfanylprop-2-enyl) carbonate
SMILESC=CC(S)OC(=O)OC(S)C=C
InChIInChI=1S/C7H10O3S2/c1-3-5(11)9-7(8)10-6(12)4-2/h3-6,11-12H,1-2H2
InChIKeyZEJZWCJFZGSYOQ-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.02
Rot. Bonds4

About bis(1-sulfanylprop-2-enyl) carbonate

bis(1-sulfanylprop-2-enyl) carbonate (PubChem CID 87084585) has the molecular formula C7H10O3S2 and a molecular weight of 206.29 g/mol. Its IUPAC name is bis(1-sulfanylprop-2-enyl) carbonate.

Molecular Properties

Compound Namebis(1-sulfanylprop-2-enyl) carbonate
PubChem CID87084585
Molecular FormulaC7H10O3S2
Molecular Weight206.29 g/mol
Exact Mass206.01
IUPAC Namebis(1-sulfanylprop-2-enyl) carbonate
SMILESC=CC(S)OC(=O)OC(S)C=C
InChIInChI=1S/C7H10O3S2/c1-3-5(11)9-7(8)10-6(12)4-2/h3-6,11-12H,1-2H2
InChIKeyZEJZWCJFZGSYOQ-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-sulfanylprop-2-enyl) carbonate?
The IUPAC name of bis(1-sulfanylprop-2-enyl) carbonate (CID 87084585) is bis(1-sulfanylprop-2-enyl) carbonate.
What is the SMILES notation for bis(1-sulfanylprop-2-enyl) carbonate?
The canonical SMILES for bis(1-sulfanylprop-2-enyl) carbonate is C=CC(S)OC(=O)OC(S)C=C.
What is the InChIKey of bis(1-sulfanylprop-2-enyl) carbonate?
The InChIKey is ZEJZWCJFZGSYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S2/c1-3-5(11)9-7(8)10-6(12)4-2/h3-6,11-12H,1-2H2.
What are the key properties of bis(1-sulfanylprop-2-enyl) carbonate?
bis(1-sulfanylprop-2-enyl) carbonate has a molecular weight of 206.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-sulfanylprop-2-enyl) carbonate is sourced from PubChem (CID 87084585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).