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

C18H18O2S2 — CID 141070468

IUPAC1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H18O2S2/c1-3-17(19)20-14(2)18(21-15-10-6-4-7-11-15)22-16-12-8-5-9-13-16/h3-14,18H,1H2,2H3
InChIKeyWQEWYMSCJUQMKM-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.01
Rot. Bonds7

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

1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate (PubChem CID 141070468) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate
PubChem CID141070468
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC Name1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H18O2S2/c1-3-17(19)20-14(2)18(21-15-10-6-4-7-11-15)22-16-12-8-5-9-13-16/h3-14,18H,1H2,2H3
InChIKeyWQEWYMSCJUQMKM-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate?
The IUPAC name of 1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate (CID 141070468) is 1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate?
The canonical SMILES for 1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate is C=CC(=O)OC(C)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate?
The InChIKey is WQEWYMSCJUQMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S2/c1-3-17(19)20-14(2)18(21-15-10-6-4-7-11-15)22-16-12-8-5-9-13-16/h3-14,18H,1H2,2H3.
What are the key properties of 1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate?
1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate has a molecular weight of 330.47 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(phenylsulfanyl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 141070468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).