5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione

C21H20O4S4 — CID 102245781

IUPAC5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione
SMILESS=C1OC(COc2ccc(Cc3ccc(OCC4CSC(=S)O4)cc3)cc2)CS1
InChIInChI=1S/C21H20O4S4/c26-20-24-18(12-28-20)10-22-16-5-1-14(2-6-16)9-15-3-7-17(8-4-15)23-11-19-13-29-21(27)25-19/h1-8,18-19H,9-13H2
InChIKeyFYWYBVPTWCNAKW-UHFFFAOYSA-N
MW464.66 g/mol
LogP4.87
Rot. Bonds8

About 5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione

5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione (PubChem CID 102245781) has the molecular formula C21H20O4S4 and a molecular weight of 464.66 g/mol. Its IUPAC name is 5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione
PubChem CID102245781
Molecular FormulaC21H20O4S4
Molecular Weight464.66 g/mol
Exact Mass464.02
IUPAC Name5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione
SMILESS=C1OC(COc2ccc(Cc3ccc(OCC4CSC(=S)O4)cc3)cc2)CS1
InChIInChI=1S/C21H20O4S4/c26-20-24-18(12-28-20)10-22-16-5-1-14(2-6-16)9-15-3-7-17(8-4-15)23-11-19-13-29-21(27)25-19/h1-8,18-19H,9-13H2
InChIKeyFYWYBVPTWCNAKW-UHFFFAOYSA-N
XLogP4.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[4-[(2-oxo-1,3-dioxolan-4-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-dioxolan-2-one
CID 58067944
2-[[4-[[3-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 134221521
5-[2-[2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]-1,3-oxathiolane-2-thione
CID 132542143
2-[[2-[[2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane;2-[[2-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane;2-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CID 161076249
2-[[3-[[4-[[3-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane;bis(2-[[3-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane);2-[[4-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 158459779
1-(2-aminopropoxy)propan-2-amine;benzoic acid;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane;5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione
CID 160523799
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
4-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]-1,3-dioxolane
CID 140578921
2-[(4-benzylphenoxy)methyl]oxane
CID 173143012
CID 59015330
CID 59015330
2-[(4-benzylphenoxy)methyl]morpholine
CID 64533663
N-(4-methoxyphenyl)-5-(phenoxymethyl)-1,3-oxathiolan-2-imine
CID 122379603

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione?
The IUPAC name of 5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione (CID 102245781) is 5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione is S=C1OC(COc2ccc(Cc3ccc(OCC4CSC(=S)O4)cc3)cc2)CS1.
What is the InChIKey of 5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione?
The InChIKey is FYWYBVPTWCNAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S4/c26-20-24-18(12-28-20)10-22-16-5-1-14(2-6-16)9-15-3-7-17(8-4-15)23-11-19-13-29-21(27)25-19/h1-8,18-19H,9-13H2.
What are the key properties of 5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione?
5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione has a molecular weight of 464.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]methyl]phenoxy]methyl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 102245781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).