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

C23H24O4S4 — CID 10939949

IUPAC5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione
SMILESCC(C)(c1ccc(OCC2CSC(=S)O2)cc1)c1ccc(OCC2CSC(=S)O2)cc1
InChIInChI=1S/C23H24O4S4/c1-23(2,15-3-7-17(8-4-15)24-11-19-13-30-21(28)26-19)16-5-9-18(10-6-16)25-12-20-14-31-22(29)27-20/h3-10,19-20H,11-14H2,1-2H3
InChIKeyKJLCUDZNEZZFKF-UHFFFAOYSA-N
MW492.71 g/mol
LogP5.60
Rot. Bonds8

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

5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione (PubChem CID 10939949) has the molecular formula C23H24O4S4 and a molecular weight of 492.71 g/mol. Its IUPAC name is 5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione
PubChem CID10939949
Molecular FormulaC23H24O4S4
Molecular Weight492.71 g/mol
Exact Mass492.06
IUPAC Name5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione
SMILESCC(C)(c1ccc(OCC2CSC(=S)O2)cc1)c1ccc(OCC2CSC(=S)O2)cc1
InChIInChI=1S/C23H24O4S4/c1-23(2,15-3-7-17(8-4-15)24-11-19-13-30-21(28)26-19)16-5-9-18(10-6-16)25-12-20-14-31-22(29)27-20/h3-10,19-20H,11-14H2,1-2H3
InChIKeyKJLCUDZNEZZFKF-UHFFFAOYSA-N
XLogP5.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione?
The IUPAC name of 5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione (CID 10939949) is 5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione.
What is the SMILES notation for 5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione?
The canonical SMILES for 5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione is CC(C)(c1ccc(OCC2CSC(=S)O2)cc1)c1ccc(OCC2CSC(=S)O2)cc1.
What is the InChIKey of 5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione?
The InChIKey is KJLCUDZNEZZFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S4/c1-23(2,15-3-7-17(8-4-15)24-11-19-13-30-21(28)26-19)16-5-9-18(10-6-16)25-12-20-14-31-22(29)27-20/h3-10,19-20H,11-14H2,1-2H3.
What are the key properties of 5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione?
5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione has a molecular weight of 492.71 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[4-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxathiolane-2-thione is sourced from PubChem (CID 10939949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).