(1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol

C17H18O2S — CID 177470262

IUPAC(1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol
SMILESC[C@H](C=C[C@@H](O)c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-14(20(19)16-10-6-3-7-11-16)12-13-17(18)15-8-4-2-5-9-15/h2-14,17-18H,1H3/t14-,17-,20?/m1/s1
InChIKeyBGXCLHVIYKJUHP-TUYPYBPCSA-N
MW286.40 g/mol
LogP3.47
Rot. Bonds5

About (1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol

(1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol (PubChem CID 177470262) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is (1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol.

Molecular Properties

Compound Name(1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol
PubChem CID177470262
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name(1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol
SMILESC[C@H](C=C[C@@H](O)c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C17H18O2S/c1-14(20(19)16-10-6-3-7-11-16)12-13-17(18)15-8-4-2-5-9-15/h2-14,17-18H,1H3/t14-,17-,20?/m1/s1
InChIKeyBGXCLHVIYKJUHP-TUYPYBPCSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol?
The IUPAC name of (1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol (CID 177470262) is (1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol.
What is the SMILES notation for (1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol?
The canonical SMILES for (1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol is C[C@H](C=C[C@@H](O)c1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of (1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol?
The InChIKey is BGXCLHVIYKJUHP-TUYPYBPCSA-N. The full InChI is InChI=1S/C17H18O2S/c1-14(20(19)16-10-6-3-7-11-16)12-13-17(18)15-8-4-2-5-9-15/h2-14,17-18H,1H3/t14-,17-,20?/m1/s1.
What are the key properties of (1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol?
(1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol has a molecular weight of 286.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-(benzenesulfinyl)-1-phenylpent-2-en-1-ol is sourced from PubChem (CID 177470262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).