(1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol

C14H16O2S — CID 138978116

IUPAC(1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol
SMILESC/C=C/[C@H](CO)[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C14H16O2S/c1-2-5-11(9-15)14(16)13-8-10-6-3-4-7-12(10)17-13/h2-8,11,14-16H,9H2,1H3/b5-2+/t11-,14-/m1/s1
InChIKeyDNABWNOSRYFHGG-NVZBDXRWSA-N
MW248.35 g/mol
LogP3.12
Rot. Bonds4

About (1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol

(1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol (PubChem CID 138978116) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is (1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol
PubChem CID138978116
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name(1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol
SMILESC/C=C/[C@H](CO)[C@@H](O)c1cc2ccccc2s1
InChIInChI=1S/C14H16O2S/c1-2-5-11(9-15)14(16)13-8-10-6-3-4-7-12(10)17-13/h2-8,11,14-16H,9H2,1H3/b5-2+/t11-,14-/m1/s1
InChIKeyDNABWNOSRYFHGG-NVZBDXRWSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.12
H-Bond Donors ≤ 52
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 (1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol?
The IUPAC name of (1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol (CID 138978116) is (1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol.
What is the SMILES notation for (1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol?
The canonical SMILES for (1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol is C/C=C/[C@H](CO)[C@@H](O)c1cc2ccccc2s1.
What is the InChIKey of (1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol?
The InChIKey is DNABWNOSRYFHGG-NVZBDXRWSA-N. The full InChI is InChI=1S/C14H16O2S/c1-2-5-11(9-15)14(16)13-8-10-6-3-4-7-12(10)17-13/h2-8,11,14-16H,9H2,1H3/b5-2+/t11-,14-/m1/s1.
What are the key properties of (1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol?
(1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol has a molecular weight of 248.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(1-benzothiophen-2-yl)-2-[(E)-prop-1-enyl]propane-1,3-diol is sourced from PubChem (CID 138978116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).