(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol

C21H24O3S2 — CID 11760908

IUPAC(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol
SMILESCC1(C)OCC(/C(=C\Sc2ccccc2)C(CO)Sc2ccccc2)O1
InChIInChI=1S/C21H24O3S2/c1-21(2)23-14-19(24-21)18(15-25-16-9-5-3-6-10-16)20(13-22)26-17-11-7-4-8-12-17/h3-12,15,19-20,22H,13-14H2,1-2H3/b18-15+
InChIKeyYIIXNLWBGUITLG-OBGWFSINSA-N
MW388.55 g/mol
LogP4.97
Rot. Bonds7

About (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol

(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol (PubChem CID 11760908) has the molecular formula C21H24O3S2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol.

Molecular Properties

Compound Name(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol
PubChem CID11760908
Molecular FormulaC21H24O3S2
Molecular Weight388.55 g/mol
Exact Mass388.12
IUPAC Name(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol
SMILESCC1(C)OCC(/C(=C\Sc2ccccc2)C(CO)Sc2ccccc2)O1
InChIInChI=1S/C21H24O3S2/c1-21(2)23-14-19(24-21)18(15-25-16-9-5-3-6-10-16)20(13-22)26-17-11-7-4-8-12-17/h3-12,15,19-20,22H,13-14H2,1-2H3/b18-15+
InChIKeyYIIXNLWBGUITLG-OBGWFSINSA-N
XLogP4.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol?
The IUPAC name of (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol (CID 11760908) is (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol.
What is the SMILES notation for (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol?
The canonical SMILES for (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol is CC1(C)OCC(/C(=C\Sc2ccccc2)C(CO)Sc2ccccc2)O1.
What is the InChIKey of (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol?
The InChIKey is YIIXNLWBGUITLG-OBGWFSINSA-N. The full InChI is InChI=1S/C21H24O3S2/c1-21(2)23-14-19(24-21)18(15-25-16-9-5-3-6-10-16)20(13-22)26-17-11-7-4-8-12-17/h3-12,15,19-20,22H,13-14H2,1-2H3/b18-15+.
What are the key properties of (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol?
(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol has a molecular weight of 388.55 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,4-bis(phenylsulfanyl)but-3-en-1-ol is sourced from PubChem (CID 11760908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).