(2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane

C22H26O5S2 — CID 122396205

IUPAC(2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane
SMILESc1ccc(OC[C@H]2CS2)c(OCCOCCOc2ccccc2OC[C@H]2CS2)c1
InChIInChI=1S/C22H26O5S2/c1-3-7-21(26-13-17-15-28-17)19(5-1)24-11-9-23-10-12-25-20-6-2-4-8-22(20)27-14-18-16-29-18/h1-8,17-18H,9-16H2/t17-,18-/m0/s1
InChIKeyYWQIZEMAYIEYLG-ROUUACIJSA-N
MW434.58 g/mol
LogP4.15
Rot. Bonds14

About (2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane

(2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane (PubChem CID 122396205) has the molecular formula C22H26O5S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane.

Molecular Properties

Compound Name(2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane
PubChem CID122396205
Molecular FormulaC22H26O5S2
Molecular Weight434.58 g/mol
Exact Mass434.12
IUPAC Name(2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane
SMILESc1ccc(OC[C@H]2CS2)c(OCCOCCOc2ccccc2OC[C@H]2CS2)c1
InChIInChI=1S/C22H26O5S2/c1-3-7-21(26-13-17-15-28-17)19(5-1)24-11-9-23-10-12-25-20-6-2-4-8-22(20)27-14-18-16-29-18/h1-8,17-18H,9-16H2/t17-,18-/m0/s1
InChIKeyYWQIZEMAYIEYLG-ROUUACIJSA-N
XLogP4.15
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane?
The IUPAC name of (2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane (CID 122396205) is (2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane.
What is the SMILES notation for (2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane?
The canonical SMILES for (2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane is c1ccc(OC[C@H]2CS2)c(OCCOCCOc2ccccc2OC[C@H]2CS2)c1.
What is the InChIKey of (2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane?
The InChIKey is YWQIZEMAYIEYLG-ROUUACIJSA-N. The full InChI is InChI=1S/C22H26O5S2/c1-3-7-21(26-13-17-15-28-17)19(5-1)24-11-9-23-10-12-25-20-6-2-4-8-22(20)27-14-18-16-29-18/h1-8,17-18H,9-16H2/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane?
(2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane has a molecular weight of 434.58 g/mol, XLogP of 4.15, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-[2-[2-[[(2S)-thiiran-2-yl]methoxy]phenoxy]ethoxy]ethoxy]phenoxy]methyl]thiirane is sourced from PubChem (CID 122396205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).