(2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran]

C16H14O2S — CID 101358355

IUPAC(2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran]
SMILESc1ccc([C@H]2CO[C@]3(OCc4ccccc43)S2)cc1
InChIInChI=1S/C16H14O2S/c1-2-6-12(7-3-1)15-11-18-16(19-15)14-9-5-4-8-13(14)10-17-16/h1-9,15H,10-11H2/t15-,16+/m1/s1
InChIKeyOHXYZMYKTXKZAK-CVEARBPZSA-N
MW270.35 g/mol
LogP3.83
Rot. Bonds1

About (2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran]

(2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran] (PubChem CID 101358355) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran].

Molecular Properties

Compound Name(2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran]
PubChem CID101358355
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name(2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran]
SMILESc1ccc([C@H]2CO[C@]3(OCc4ccccc43)S2)cc1
InChIInChI=1S/C16H14O2S/c1-2-6-12(7-3-1)15-11-18-16(19-15)14-9-5-4-8-13(14)10-17-16/h1-9,15H,10-11H2/t15-,16+/m1/s1
InChIKeyOHXYZMYKTXKZAK-CVEARBPZSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran]?
The IUPAC name of (2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran] (CID 101358355) is (2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran].
What is the SMILES notation for (2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran]?
The canonical SMILES for (2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran] is c1ccc([C@H]2CO[C@]3(OCc4ccccc43)S2)cc1.
What is the InChIKey of (2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran]?
The InChIKey is OHXYZMYKTXKZAK-CVEARBPZSA-N. The full InChI is InChI=1S/C16H14O2S/c1-2-6-12(7-3-1)15-11-18-16(19-15)14-9-5-4-8-13(14)10-17-16/h1-9,15H,10-11H2/t15-,16+/m1/s1.
What are the key properties of (2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran]?
(2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran] has a molecular weight of 270.35 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-phenylspiro[1,3-oxathiolane-2,3'-1H-2-benzofuran] is sourced from PubChem (CID 101358355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).