(E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol

C13H16O2S2 — CID 134857897

IUPAC(E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol
SMILESO=S1CCCSC1C(O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O2S2/c14-12(13-16-9-4-10-17(13)15)8-7-11-5-2-1-3-6-11/h1-3,5-8,12-14H,4,9-10H2/b8-7+
InChIKeyNRPNBACLYFBQGQ-BQYQJAHWSA-N
MW268.40 g/mol
LogP2.27
Rot. Bonds3

About (E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol

(E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol (PubChem CID 134857897) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is (E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol
PubChem CID134857897
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name(E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol
SMILESO=S1CCCSC1C(O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O2S2/c14-12(13-16-9-4-10-17(13)15)8-7-11-5-2-1-3-6-11/h1-3,5-8,12-14H,4,9-10H2/b8-7+
InChIKeyNRPNBACLYFBQGQ-BQYQJAHWSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol?
The IUPAC name of (E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol (CID 134857897) is (E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol?
The canonical SMILES for (E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol is O=S1CCCSC1C(O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol?
The InChIKey is NRPNBACLYFBQGQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H16O2S2/c14-12(13-16-9-4-10-17(13)15)8-7-11-5-2-1-3-6-11/h1-3,5-8,12-14H,4,9-10H2/b8-7+.
What are the key properties of (E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol?
(E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol has a molecular weight of 268.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-oxo-1,3-dithian-2-yl)-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 134857897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).