S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate

C17H18OS2 — CID 58288682

IUPACS-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate
SMILESCc1cc(CCSC(=O)/C=C/c2ccccc2)c(C)s1
InChIInChI=1S/C17H18OS2/c1-13-12-16(14(2)20-13)10-11-19-17(18)9-8-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3/b9-8+
InChIKeyNJBIAAFNWQPBDF-CMDGGOBGSA-N
MW302.46 g/mol
LogP4.88
Rot. Bonds5

About S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate

S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate (PubChem CID 58288682) has the molecular formula C17H18OS2 and a molecular weight of 302.46 g/mol. Its IUPAC name is S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate.

Molecular Properties

Compound NameS-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate
PubChem CID58288682
Molecular FormulaC17H18OS2
Molecular Weight302.46 g/mol
Exact Mass302.08
IUPAC NameS-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate
SMILESCc1cc(CCSC(=O)/C=C/c2ccccc2)c(C)s1
InChIInChI=1S/C17H18OS2/c1-13-12-16(14(2)20-13)10-11-19-17(18)9-8-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3/b9-8+
InChIKeyNJBIAAFNWQPBDF-CMDGGOBGSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.88
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

2-(2,5-dimethylthiophen-3-yl)acetate
CID 23381923
S-methyl (2Z,4E)-3-hydroxy-5-phenylpenta-2,4-dienethioate
CID 135542757
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
ethanol;3-phenylprop-2-enoic acid
CID 158830805
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(E)-3-(4-bromophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 7973231
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
3-phenylprop-2-enoic acid;trimethylsilane
CID 175438890
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
1-(2,5-dimethylthiophen-3-yl)-3-phenylpropan-1-one
CID 43161377
(E)-3-[3-[2-[2-(carboxymethyl)-5-methylthiophen-3-yl]ethyl]-4-methylphenyl]prop-2-enoic acid
CID 167054585

Frequently Asked Questions

What is the IUPAC name of S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate?
The IUPAC name of S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate (CID 58288682) is S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate.
What is the SMILES notation for S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate?
The canonical SMILES for S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate is Cc1cc(CCSC(=O)/C=C/c2ccccc2)c(C)s1.
What is the InChIKey of S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate?
The InChIKey is NJBIAAFNWQPBDF-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18OS2/c1-13-12-16(14(2)20-13)10-11-19-17(18)9-8-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3/b9-8+.
What are the key properties of S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate?
S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate has a molecular weight of 302.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2,5-dimethylthiophen-3-yl)ethyl] (E)-3-phenylprop-2-enethioate is sourced from PubChem (CID 58288682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).