ethane-1,2-diol;ethenyl 3-sulfanylpropanoate

C7H14O4S — CID 160662329

IUPACethane-1,2-diol;ethenyl 3-sulfanylpropanoate
SMILESC=COC(=O)CCS.OCCO
InChIInChI=1S/C5H8O2S.C2H6O2/c1-2-7-5(6)3-4-8;3-1-2-4/h2,8H,1,3-4H2;3-4H,1-2H2
InChIKeyRLVLWXYGPLVQHX-UHFFFAOYSA-N
MW194.25 g/mol
LogP-0.04
Rot. Bonds4

About ethane-1,2-diol;ethenyl 3-sulfanylpropanoate

ethane-1,2-diol;ethenyl 3-sulfanylpropanoate (PubChem CID 160662329) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is ethane-1,2-diol;ethenyl 3-sulfanylpropanoate.

Molecular Properties

Compound Nameethane-1,2-diol;ethenyl 3-sulfanylpropanoate
PubChem CID160662329
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Nameethane-1,2-diol;ethenyl 3-sulfanylpropanoate
SMILESC=COC(=O)CCS.OCCO
InChIInChI=1S/C5H8O2S.C2H6O2/c1-2-7-5(6)3-4-8;3-1-2-4/h2,8H,1,3-4H2;3-4H,1-2H2
InChIKeyRLVLWXYGPLVQHX-UHFFFAOYSA-N
XLogP-0.04
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethenyl 3-sulfanylpropanoate?
The IUPAC name of ethane-1,2-diol;ethenyl 3-sulfanylpropanoate (CID 160662329) is ethane-1,2-diol;ethenyl 3-sulfanylpropanoate.
What is the SMILES notation for ethane-1,2-diol;ethenyl 3-sulfanylpropanoate?
The canonical SMILES for ethane-1,2-diol;ethenyl 3-sulfanylpropanoate is C=COC(=O)CCS.OCCO.
What is the InChIKey of ethane-1,2-diol;ethenyl 3-sulfanylpropanoate?
The InChIKey is RLVLWXYGPLVQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S.C2H6O2/c1-2-7-5(6)3-4-8;3-1-2-4/h2,8H,1,3-4H2;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;ethenyl 3-sulfanylpropanoate?
ethane-1,2-diol;ethenyl 3-sulfanylpropanoate has a molecular weight of 194.25 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethenyl 3-sulfanylpropanoate is sourced from PubChem (CID 160662329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).