3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione

C16H18O4S — CID 173142300

IUPAC3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione
SMILESCCC(S)C(O)=C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C16H18O4S/c1-2-12(21)15(18)13-14(17)11(20-16(13)19)9-8-10-6-4-3-5-7-10/h3-7,11-12,18,21H,2,8-9H2,1H3
InChIKeyQTJDVSPLFWSDGH-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.63
Rot. Bonds5

About 3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione

3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione (PubChem CID 173142300) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione
PubChem CID173142300
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione
SMILESCCC(S)C(O)=C1C(=O)OC(CCc2ccccc2)C1=O
InChIInChI=1S/C16H18O4S/c1-2-12(21)15(18)13-14(17)11(20-16(13)19)9-8-10-6-4-3-5-7-10/h3-7,11-12,18,21H,2,8-9H2,1H3
InChIKeyQTJDVSPLFWSDGH-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5S)-3-[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69136162
3-[3-(4-chlorophenyl)-1-hydroxy-2-methylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69136159
3-[hydroxy-[(1R,2R)-2-phenylcyclopropyl]methylidene]-5-(2-phenylethyl)oxolane-2,4-dione
CID 69134277
3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one
CID 69134482
(5S)-5-(2-phenylethyl)-3-[(2R)-2-phenylpropanoyl]oxolane-2,4-dione
CID 90706760
ethyl (2S,5S)-6-oxo-5-(2-phenylethyl)oxane-2-carboxylate
CID 134831337
S-ethyl (2S,3R)-6-oxo-2-(2-phenylethyl)oxane-3-carbothioate
CID 102090855
(2S,6S)-5-methylidene-2,6-bis(2-phenylethyl)-1,3-dioxan-4-one
CID 135007210
(2S,4S)-2-butyl-2-methyl-4-(2-phenylethyl)oxetan-3-one
CID 134965849
(2S,6S)-6-methyl-2-(2-phenylethyl)-1,3-dioxan-4-one
CID 18631286
5-methylheptylbenzene
CID 564254
(4S,5S)-3-methylidene-4,5-bis(2-phenylethyl)oxolan-2-one
CID 101412430

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione?
The IUPAC name of 3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione (CID 173142300) is 3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione?
The canonical SMILES for 3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione is CCC(S)C(O)=C1C(=O)OC(CCc2ccccc2)C1=O.
What is the InChIKey of 3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione?
The InChIKey is QTJDVSPLFWSDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-2-12(21)15(18)13-14(17)11(20-16(13)19)9-8-10-6-4-3-5-7-10/h3-7,11-12,18,21H,2,8-9H2,1H3.
What are the key properties of 3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione?
3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione has a molecular weight of 306.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-sulfanylbutylidene)-5-(2-phenylethyl)oxolane-2,4-dione is sourced from PubChem (CID 173142300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).