3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one

C15H17IO2S — CID 25213199

IUPAC3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one
SMILESC/C(=C/I)CCC1(Sc2ccccc2)CCOC1=O
InChIInChI=1S/C15H17IO2S/c1-12(11-16)7-8-15(9-10-18-14(15)17)19-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3/b12-11-
InChIKeyXQEDDLVSXDSGOV-QXMHVHEDSA-N
MW388.27 g/mol
LogP4.58
Rot. Bonds5

About 3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one

3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one (PubChem CID 25213199) has the molecular formula C15H17IO2S and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one
PubChem CID25213199
Molecular FormulaC15H17IO2S
Molecular Weight388.27 g/mol
Exact Mass388.00
IUPAC Name3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one
SMILESC/C(=C/I)CCC1(Sc2ccccc2)CCOC1=O
InChIInChI=1S/C15H17IO2S/c1-12(11-16)7-8-15(9-10-18-14(15)17)19-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3/b12-11-
InChIKeyXQEDDLVSXDSGOV-QXMHVHEDSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-benzyl-3-methyloxolan-2-one
CID 10261923
(3S)-3-benzyl-3-[(1S)-1-hydroxyethyl]oxolan-2-one
CID 101174342
4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one
CID 25215299
(1-phenylsulfanylcyclopropyl) acetate
CID 10954773
(3S)-3-[(1R)-1-hydroxyethyl]-3-[(E)-3-phenylprop-2-enyl]oxolan-2-one
CID 101174341
3-methyl-3-phenyloxolan-2-one
CID 15937425
[1-[(E)-but-2-en-2-yl]cyclopropyl]sulfanylbenzene
CID 14968769
3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one
CID 103343694
ethyl 2-oxo-3-(2-phenylethyl)oxolane-3-carboxylate
CID 22618821
1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone
CID 106797333
3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one
CID 103343579
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one?
The IUPAC name of 3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one (CID 25213199) is 3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for 3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for 3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one is C/C(=C/I)CCC1(Sc2ccccc2)CCOC1=O.
What is the InChIKey of 3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one?
The InChIKey is XQEDDLVSXDSGOV-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H17IO2S/c1-12(11-16)7-8-15(9-10-18-14(15)17)19-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3/b12-11-.
What are the key properties of 3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one?
3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one has a molecular weight of 388.27 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-4-iodo-3-methylbut-3-enyl]-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 25213199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).