S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate

C13H14OS — CID 10727561

IUPACS-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
SMILESC=C(C(=O)Sc1ccccc1)/C(C)=C/C
InChIInChI=1S/C13H14OS/c1-4-10(2)11(3)13(14)15-12-8-6-5-7-9-12/h4-9H,3H2,1-2H3/b10-4+
InChIKeyZFORWWXNKPITOK-ONNFQVAWSA-N
MW218.32 g/mol
LogP3.83
Rot. Bonds3

About S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate

S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate (PubChem CID 10727561) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate.

Molecular Properties

Compound NameS-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
PubChem CID10727561
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC NameS-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate
SMILESC=C(C(=O)Sc1ccccc1)/C(C)=C/C
InChIInChI=1S/C13H14OS/c1-4-10(2)11(3)13(14)15-12-8-6-5-7-9-12/h4-9H,3H2,1-2H3/b10-4+
InChIKeyZFORWWXNKPITOK-ONNFQVAWSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl 2-methylidene-3-phenylbut-3-enethioate
CID 10801726
S-[3-(2-methylprop-2-enoylsulfanyl)phenyl] 2-methylprop-2-enethioate
CID 23503949
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-phenyl prop-2-enethioate
CID 10940854
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
CID 173440240
CID 173440240
(Z)-2-phenylsulfanylbut-2-enal
CID 12617824
penta-1,3-dien-3-ylsulfanylbenzene
CID 74034307
(Z)-4-hydroxy-4-phenyl-3-phenylsulfanylbut-3-en-2-one
CID 2267014
4-oxo-3-phenylsulfanylpent-2-enoic acid
CID 152768255
methyl 2-phenylsulfanylprop-2-enoate
CID 15570459
S-phenyl 2,2-dichloro-3,3-dimethylpent-4-enethioate
CID 13085115

Frequently Asked Questions

What is the IUPAC name of S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate?
The IUPAC name of S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate (CID 10727561) is S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate.
What is the SMILES notation for S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate?
The canonical SMILES for S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate is C=C(C(=O)Sc1ccccc1)/C(C)=C/C.
What is the InChIKey of S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate?
The InChIKey is ZFORWWXNKPITOK-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H14OS/c1-4-10(2)11(3)13(14)15-12-8-6-5-7-9-12/h4-9H,3H2,1-2H3/b10-4+.
What are the key properties of S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate?
S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate has a molecular weight of 218.32 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (E)-3-methyl-2-methylidenepent-3-enethioate is sourced from PubChem (CID 10727561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).