1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate

C22H26O2S4 — CID 23070525

IUPAC1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CSCCSc1ccccc1)CSCCSc1ccccc1
InChIInChI=1S/C22H26O2S4/c1-2-22(23)24-19(17-25-13-15-27-20-9-5-3-6-10-20)18-26-14-16-28-21-11-7-4-8-12-21/h2-12,19H,1,13-18H2
InChIKeyYRZHSSDJIKPZNH-UHFFFAOYSA-N
MW450.72 g/mol
LogP6.14
Rot. Bonds14

About 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate

1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate (PubChem CID 23070525) has the molecular formula C22H26O2S4 and a molecular weight of 450.72 g/mol. Its IUPAC name is 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate
PubChem CID23070525
Molecular FormulaC22H26O2S4
Molecular Weight450.72 g/mol
Exact Mass450.08
IUPAC Name1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CSCCSc1ccccc1)CSCCSc1ccccc1
InChIInChI=1S/C22H26O2S4/c1-2-22(23)24-19(17-25-13-15-27-20-9-5-3-6-10-20)18-26-14-16-28-21-11-7-4-8-12-21/h2-12,19H,1,13-18H2
InChIKeyYRZHSSDJIKPZNH-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.72
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate?
The IUPAC name of 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate (CID 23070525) is 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate?
The canonical SMILES for 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate is C=CC(=O)OC(CSCCSc1ccccc1)CSCCSc1ccccc1.
What is the InChIKey of 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate?
The InChIKey is YRZHSSDJIKPZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2S4/c1-2-22(23)24-19(17-25-13-15-27-20-9-5-3-6-10-20)18-26-14-16-28-21-11-7-4-8-12-21/h2-12,19H,1,13-18H2.
What are the key properties of 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate?
1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate has a molecular weight of 450.72 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-phenylsulfanylethylsulfanyl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 23070525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).