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

C18H18O2S2 — CID 23070534

IUPAC1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CSc1ccccc1)CSc1ccccc1
InChIInChI=1S/C18H18O2S2/c1-2-18(19)20-15(13-21-16-9-5-3-6-10-16)14-22-17-11-7-4-8-12-17/h2-12,15H,1,13-14H2
InChIKeyGEOYSVNNOUCERG-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.67
Rot. Bonds8

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

1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate (PubChem CID 23070534) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate
PubChem CID23070534
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC Name1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(CSc1ccccc1)CSc1ccccc1
InChIInChI=1S/C18H18O2S2/c1-2-18(19)20-15(13-21-16-9-5-3-6-10-16)14-22-17-11-7-4-8-12-17/h2-12,15H,1,13-14H2
InChIKeyGEOYSVNNOUCERG-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate?
The IUPAC name of 1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate (CID 23070534) is 1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate?
The canonical SMILES for 1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate is C=CC(=O)OC(CSc1ccccc1)CSc1ccccc1.
What is the InChIKey of 1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate?
The InChIKey is GEOYSVNNOUCERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S2/c1-2-18(19)20-15(13-21-16-9-5-3-6-10-16)14-22-17-11-7-4-8-12-17/h2-12,15H,1,13-14H2.
What are the key properties of 1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate?
1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate has a molecular weight of 330.47 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(phenylsulfanyl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 23070534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).