3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol

C9H18O3S — CID 174776061

IUPAC3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol
SMILESC=CCOCC=C.OCC(O)CS
InChIInChI=1S/C6H10O.C3H8O2S/c1-3-5-7-6-4-2;4-1-3(5)2-6/h3-4H,1-2,5-6H2;3-6H,1-2H2
InChIKeyXEKCITIABGAIKL-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.64
Rot. Bonds6

About 3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol

3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol (PubChem CID 174776061) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol
PubChem CID174776061
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol
SMILESC=CCOCC=C.OCC(O)CS
InChIInChI=1S/C6H10O.C3H8O2S/c1-3-5-7-6-4-2;4-1-3(5)2-6/h3-4H,1-2,5-6H2;3-6H,1-2H2
InChIKeyXEKCITIABGAIKL-UHFFFAOYSA-N
XLogP0.64
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol?
The IUPAC name of 3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol (CID 174776061) is 3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol?
The canonical SMILES for 3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol is C=CCOCC=C.OCC(O)CS.
What is the InChIKey of 3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol?
The InChIKey is XEKCITIABGAIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C3H8O2S/c1-3-5-7-6-4-2;4-1-3(5)2-6/h3-4H,1-2,5-6H2;3-6H,1-2H2.
What are the key properties of 3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol?
3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol has a molecular weight of 206.31 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxyprop-1-ene;3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 174776061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).