(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one

C16H18O2S — CID 44580074

IUPAC(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
SMILESC=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CC=C
InChIInChI=1S/C16H18O2S/c1-3-8-13-14(9-4-2)18-16(17)15(13)19-12-10-6-5-7-11-12/h3-7,10-11,13-15H,1-2,8-9H2/t13-,14-,15+/m1/s1
InChIKeyVVCLISSPNLGDNN-KFWWJZLASA-N
MW274.38 g/mol
LogP3.84
Rot. Bonds6

About (3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one

(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one (PubChem CID 44580074) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is (3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
PubChem CID44580074
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
SMILESC=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CC=C
InChIInChI=1S/C16H18O2S/c1-3-8-13-14(9-4-2)18-16(17)15(13)19-12-10-6-5-7-11-12/h3-7,10-11,13-15H,1-2,8-9H2/t13-,14-,15+/m1/s1
InChIKeyVVCLISSPNLGDNN-KFWWJZLASA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one?
The IUPAC name of (3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one (CID 44580074) is (3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one.
What is the SMILES notation for (3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one?
The canonical SMILES for (3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one is C=CC[C@H]1[C@H](Sc2ccccc2)C(=O)O[C@@H]1CC=C.
What is the InChIKey of (3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one?
The InChIKey is VVCLISSPNLGDNN-KFWWJZLASA-N. The full InChI is InChI=1S/C16H18O2S/c1-3-8-13-14(9-4-2)18-16(17)15(13)19-12-10-6-5-7-11-12/h3-7,10-11,13-15H,1-2,8-9H2/t13-,14-,15+/m1/s1.
What are the key properties of (3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one?
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one has a molecular weight of 274.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one is sourced from PubChem (CID 44580074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).