(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate

C8H14O3S — CID 122381488

IUPAC(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate
SMILESC=CCOCC(CS)OC(C)=O
InChIInChI=1S/C8H14O3S/c1-3-4-10-5-8(6-12)11-7(2)9/h3,8,12H,1,4-6H2,2H3
InChIKeyYIVFUUZNJLXHFH-UHFFFAOYSA-N
MW190.26 g/mol
LogP1.05
Rot. Bonds6

About (1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate

(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate (PubChem CID 122381488) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate.

Molecular Properties

Compound Name(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate
PubChem CID122381488
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate
SMILESC=CCOCC(CS)OC(C)=O
InChIInChI=1S/C8H14O3S/c1-3-4-10-5-8(6-12)11-7(2)9/h3,8,12H,1,4-6H2,2H3
InChIKeyYIVFUUZNJLXHFH-UHFFFAOYSA-N
XLogP1.05
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
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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Related Compounds

1-[1-[1-[1-[1-(1-prop-2-enoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl acetate
CID 525169
(2-acetyloxy-3-sulfanylpropyl) octadecanoate
CID 10982623
1-prop-2-enoxypentan-2-yl prop-2-enoate
CID 171774459
4-prop-2-enoxybutan-2-yl acetate
CID 174472917
(1-carboxyoxy-3-prop-2-enoxypropan-2-yl) hydrogen carbonate
CID 87261802
[1-acetyloxy-2-(2-oxoethoxy)ethyl] acetate
CID 10774528
[1-chloro-3-(chloromethoxy)propan-2-yl] acetate
CID 172857835
[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
CID 88727868
nonacosa-1,28-dien-15-yl acetate
CID 101064980
1-prop-2-enoxypropyl acetate
CID 142726831
1-methoxy-2-(1-methoxy-3-prop-2-enoxypropan-2-yl)oxy-3-prop-2-enoxypropane
CID 22498090
2-hydroxypropanethioic S-acid;3-prop-2-enoxyprop-1-ene
CID 86631788

Frequently Asked Questions

What is the IUPAC name of (1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate?
The IUPAC name of (1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate (CID 122381488) is (1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate.
What is the SMILES notation for (1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate?
The canonical SMILES for (1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate is C=CCOCC(CS)OC(C)=O.
What is the InChIKey of (1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate?
The InChIKey is YIVFUUZNJLXHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-3-4-10-5-8(6-12)11-7(2)9/h3,8,12H,1,4-6H2,2H3.
What are the key properties of (1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate?
(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate has a molecular weight of 190.26 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate is sourced from PubChem (CID 122381488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).