methyl 2-phenyl-2-phenylsulfanylpent-4-enoate

C18H18O2S — CID 11055629

IUPACmethyl 2-phenyl-2-phenylsulfanylpent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-3-14-18(17(19)20-2,15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h3-13H,1,14H2,2H3
InChIKeyHLRIOKUQEOKZPQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.42
Rot. Bonds6

About methyl 2-phenyl-2-phenylsulfanylpent-4-enoate

methyl 2-phenyl-2-phenylsulfanylpent-4-enoate (PubChem CID 11055629) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 2-phenyl-2-phenylsulfanylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-phenylsulfanylpent-4-enoate
PubChem CID11055629
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-phenyl-2-phenylsulfanylpent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-3-14-18(17(19)20-2,15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h3-13H,1,14H2,2H3
InChIKeyHLRIOKUQEOKZPQ-UHFFFAOYSA-N
XLogP4.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
Idph 8261
CID 130978
Ethyl diphenylacetate
CID 226748
Mls003107273
CID 320212
Methyl alpha-phenylbenzeneacetate
CID 77019
Thiospasmin
CID 71525
Acetic acid, (o-(phenylthio)phenyl)-
CID 15211
Benzeneacetic acid, alpha-methyl-2-(phenylthio)-
CID 3041924
3-Phenyl-3-(phenylsulfanyl)propanoic acid
CID 224379
2-Phenyl-2-(phenylsulfanyl)acetic acid
CID 239605
2-Phenylbutyric anhydride
CID 102641
alpha-Methylbiphenyl-4-acetic acid methyl ester
CID 10911650

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-phenylsulfanylpent-4-enoate?
The IUPAC name of methyl 2-phenyl-2-phenylsulfanylpent-4-enoate (CID 11055629) is methyl 2-phenyl-2-phenylsulfanylpent-4-enoate.
What is the SMILES notation for methyl 2-phenyl-2-phenylsulfanylpent-4-enoate?
The canonical SMILES for methyl 2-phenyl-2-phenylsulfanylpent-4-enoate is C=CCC(Sc1ccccc1)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-phenylsulfanylpent-4-enoate?
The InChIKey is HLRIOKUQEOKZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-3-14-18(17(19)20-2,15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h3-13H,1,14H2,2H3.
What are the key properties of methyl 2-phenyl-2-phenylsulfanylpent-4-enoate?
methyl 2-phenyl-2-phenylsulfanylpent-4-enoate has a molecular weight of 298.41 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-phenylsulfanylpent-4-enoate is sourced from PubChem (CID 11055629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).