(3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate

C19H20O2S — CID 66643609

IUPAC(3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O2S/c1-3-18(20)21-15-14-19(2,16-10-6-4-7-11-16)22-17-12-8-5-9-13-17/h3-13H,1,14-15H2,2H3
InChIKeyWXPQSNRNSIYARB-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.81
Rot. Bonds7

About (3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate

(3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate (PubChem CID 66643609) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is (3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate.

Molecular Properties

Compound Name(3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate
PubChem CID66643609
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Name(3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(C)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O2S/c1-3-18(20)21-15-14-19(2,16-10-6-4-7-11-16)22-17-12-8-5-9-13-17/h3-13H,1,14-15H2,2H3
InChIKeyWXPQSNRNSIYARB-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
(3-phenyl-3-prop-2-enoyloxy-3-trichlorosilylpropyl) prop-2-enoate
CID 171535388
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
11-[4-(2-phenylpropan-2-yl)phenoxy]undecyl prop-2-enoate
CID 164916146
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
[2-phenyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 139685478
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
2-[diphenyl(2-prop-2-enoyloxyethyl)silyl]ethyl prop-2-enoate
CID 155652880
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
2-[[4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-yl]oxy]ethyl prop-2-enoate
CID 121373988

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate?
The IUPAC name of (3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate (CID 66643609) is (3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate.
What is the SMILES notation for (3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate?
The canonical SMILES for (3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate is C=CC(=O)OCCC(C)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of (3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate?
The InChIKey is WXPQSNRNSIYARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c1-3-18(20)21-15-14-19(2,16-10-6-4-7-11-16)22-17-12-8-5-9-13-17/h3-13H,1,14-15H2,2H3.
What are the key properties of (3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate?
(3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate has a molecular weight of 312.43 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-3-phenylsulfanylbutyl) prop-2-enoate is sourced from PubChem (CID 66643609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).