S-(4-methylphenyl) 2-methylidenepentanethioate

C13H16OS — CID 101096443

IUPACS-(4-methylphenyl) 2-methylidenepentanethioate
SMILESC=C(CCC)C(=O)Sc1ccc(C)cc1
InChIInChI=1S/C13H16OS/c1-4-5-11(3)13(14)15-12-8-6-10(2)7-9-12/h6-9H,3-5H2,1-2H3
InChIKeyWOTMNNDYNRUVTL-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.97
Rot. Bonds4

About S-(4-methylphenyl) 2-methylidenepentanethioate

S-(4-methylphenyl) 2-methylidenepentanethioate (PubChem CID 101096443) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-methylidenepentanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-methylidenepentanethioate
PubChem CID101096443
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC NameS-(4-methylphenyl) 2-methylidenepentanethioate
SMILESC=C(CCC)C(=O)Sc1ccc(C)cc1
InChIInChI=1S/C13H16OS/c1-4-5-11(3)13(14)15-12-8-6-10(2)7-9-12/h6-9H,3-5H2,1-2H3
InChIKeyWOTMNNDYNRUVTL-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-fluorophenyl) 2-methylideneoctanethioate
CID 11021837
S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate
CID 102467151
ethyl 2-(4-methylphenyl)sulfanylprop-2-enoate
CID 91875319
2-(4-methylphenyl)sulfanylprop-2-enamide
CID 70098228
2-(4-methylphenyl)sulfanylprop-2-enal
CID 15627206
S-(4-methylphenyl) 2,2,2-trichloroethanethioate
CID 14947453
N-[(4-methylphenyl)sulfanylmethyl]-N-pent-1-en-2-ylformamide
CID 143677138
N-(2,4-dimethylphenyl)-2-methylidenepentanamide
CID 141225698
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
(4-butanoylsulfanylphenyl) 2-methylprop-2-enoate
CID 139751824
1-methyl-4-[1-(4-methylphenyl)sulfanylhex-1-en-2-ylsulfanyl]benzene
CID 71401794
1-(4-methylphenyl)sulfanyloctan-2-one
CID 66065161

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-methylidenepentanethioate?
The IUPAC name of S-(4-methylphenyl) 2-methylidenepentanethioate (CID 101096443) is S-(4-methylphenyl) 2-methylidenepentanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-methylidenepentanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-methylidenepentanethioate is C=C(CCC)C(=O)Sc1ccc(C)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-methylidenepentanethioate?
The InChIKey is WOTMNNDYNRUVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-4-5-11(3)13(14)15-12-8-6-10(2)7-9-12/h6-9H,3-5H2,1-2H3.
What are the key properties of S-(4-methylphenyl) 2-methylidenepentanethioate?
S-(4-methylphenyl) 2-methylidenepentanethioate has a molecular weight of 220.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-methylidenepentanethioate is sourced from PubChem (CID 101096443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).