S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate

C17H16O2S — CID 797266

IUPACS-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
SMILESCOc1ccc(/C=C/C(=O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C17H16O2S/c1-13-3-10-16(11-4-13)20-17(18)12-7-14-5-8-15(19-2)9-6-14/h3-12H,1-2H3/b12-7+
InChIKeyIFYPCCIWGIPICI-KPKJPENVSA-N
MW284.38 g/mol
LogP4.34
Rot. Bonds4

About S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate

S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate (PubChem CID 797266) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
PubChem CID797266
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC NameS-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
SMILESCOc1ccc(/C=C/C(=O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C17H16O2S/c1-13-3-10-16(11-4-13)20-17(18)12-7-14-5-8-15(19-2)9-6-14/h3-12H,1-2H3/b12-7+
InChIKeyIFYPCCIWGIPICI-KPKJPENVSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
(E)-3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)sulfanylethyl]prop-2-enamide
CID 2274721
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
CID 59090938
CID 59090938
CID 69129935
CID 69129935
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426
S-(4-methylphenyl) (E)-3-(7-methoxy-4-oxochromen-3-yl)prop-2-enethioate
CID 71656227
S-(4-methylphenyl) N-(4-methoxyphenyl)carbamothioate
CID 56840073

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate?
The IUPAC name of S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate (CID 797266) is S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate.
What is the SMILES notation for S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate?
The canonical SMILES for S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate is COc1ccc(/C=C/C(=O)Sc2ccc(C)cc2)cc1.
What is the InChIKey of S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate?
The InChIKey is IFYPCCIWGIPICI-KPKJPENVSA-N. The full InChI is InChI=1S/C17H16O2S/c1-13-3-10-16(11-4-13)20-17(18)12-7-14-5-8-15(19-2)9-6-14/h3-12H,1-2H3/b12-7+.
What are the key properties of S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate?
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate has a molecular weight of 284.38 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate is sourced from PubChem (CID 797266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).