(3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one

C13H14O2S — CID 122389580

IUPAC(3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one
SMILESCC/C(Sc1ccccc1)=C1\CCOC1=O
InChIInChI=1S/C13H14O2S/c1-2-12(11-8-9-15-13(11)14)16-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3/b12-11-
InChIKeySPWFCADPLMFCJE-QXMHVHEDSA-N
MW234.32 g/mol
LogP3.39
Rot. Bonds3

About (3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one

(3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one (PubChem CID 122389580) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is (3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one
PubChem CID122389580
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name(3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one
SMILESCC/C(Sc1ccccc1)=C1\CCOC1=O
InChIInChI=1S/C13H14O2S/c1-2-12(11-8-9-15-13(11)14)16-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3/b12-11-
InChIKeySPWFCADPLMFCJE-QXMHVHEDSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one?
The IUPAC name of (3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one (CID 122389580) is (3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one?
The canonical SMILES for (3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one is CC/C(Sc1ccccc1)=C1\CCOC1=O.
What is the InChIKey of (3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one?
The InChIKey is SPWFCADPLMFCJE-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H14O2S/c1-2-12(11-8-9-15-13(11)14)16-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3/b12-11-.
What are the key properties of (3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one?
(3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one has a molecular weight of 234.32 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-phenylsulfanylpropylidene)oxolan-2-one is sourced from PubChem (CID 122389580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).