1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol

C33H46O4S6 — CID 23389485

IUPAC1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC3OC3SCC3SCCS3)c(C)c2)cc(C)c1OCC(O)CSCC1SCCS1
InChIInChI=1S/C33H46O4S6/c1-20-11-24(12-21(2)30(20)35-15-26(34)17-38-18-28-39-7-8-40-28)33(5,6)25-13-22(3)31(23(4)14-25)36-16-27-32(37-27)43-19-29-41-9-10-42-29/h11-14,26-29,32,34H,7-10,15-19H2,1-6H3
InChIKeyPTDOIXNIJVLUOG-UHFFFAOYSA-N
MW699.13 g/mol
LogP8.17
Rot. Bonds15

About 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol

1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol (PubChem CID 23389485) has the molecular formula C33H46O4S6 and a molecular weight of 699.13 g/mol. Its IUPAC name is 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
PubChem CID23389485
Molecular FormulaC33H46O4S6
Molecular Weight699.13 g/mol
Exact Mass698.17
IUPAC Name1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
SMILESCc1cc(C(C)(C)c2cc(C)c(OCC3OC3SCC3SCCS3)c(C)c2)cc(C)c1OCC(O)CSCC1SCCS1
InChIInChI=1S/C33H46O4S6/c1-20-11-24(12-21(2)30(20)35-15-26(34)17-38-18-28-39-7-8-40-28)33(5,6)25-13-22(3)31(23(4)14-25)36-16-27-32(37-27)43-19-29-41-9-10-42-29/h11-14,26-29,32,34H,7-10,15-19H2,1-6H3
InChIKeyPTDOIXNIJVLUOG-UHFFFAOYSA-N
XLogP8.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.13
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-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 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The IUPAC name of 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol (CID 23389485) is 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol.
What is the SMILES notation for 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The canonical SMILES for 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol is Cc1cc(C(C)(C)c2cc(C)c(OCC3OC3SCC3SCCS3)c(C)c2)cc(C)c1OCC(O)CSCC1SCCS1.
What is the InChIKey of 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
The InChIKey is PTDOIXNIJVLUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O4S6/c1-20-11-24(12-21(2)30(20)35-15-26(34)17-38-18-28-39-7-8-40-28)33(5,6)25-13-22(3)31(23(4)14-25)36-16-27-32(37-27)43-19-29-41-9-10-42-29/h11-14,26-29,32,34H,7-10,15-19H2,1-6H3.
What are the key properties of 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol?
1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol has a molecular weight of 699.13 g/mol, XLogP of 8.17, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiolan-2-ylmethylsulfanyl)-3-[4-[2-[4-[[3-(1,3-dithiolan-2-ylmethylsulfanyl)oxiran-2-yl]methoxy]-3,5-dimethylphenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol is sourced from PubChem (CID 23389485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).