prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate

C21H20O3S3 — CID 170385442

IUPACprop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CSC(=S)SCc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H20O3S3/c1-3-12-24-20(23)19-10-6-17(7-11-19)14-27-21(25)26-13-16-4-8-18(9-5-16)15(2)22/h3-11H,1,12-14H2,2H3
InChIKeyVBAQOGCLCHLPLN-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.68
Rot. Bonds8

About prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate

prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate (PubChem CID 170385442) has the molecular formula C21H20O3S3 and a molecular weight of 416.59 g/mol. Its IUPAC name is prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate
PubChem CID170385442
Molecular FormulaC21H20O3S3
Molecular Weight416.59 g/mol
Exact Mass416.06
IUPAC Nameprop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CSC(=S)SCc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C21H20O3S3/c1-3-12-24-20(23)19-10-6-17(7-11-19)14-27-21(25)26-13-16-4-8-18(9-5-16)15(2)22/h3-11H,1,12-14H2,2H3
InChIKeyVBAQOGCLCHLPLN-UHFFFAOYSA-N
XLogP5.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-prop-2-enoxycarbonylphenyl)methylsulfanylmethanedithioic acid
CID 175161821
2-hydroxyethyl 4-(methylsulfanylcarbothioylsulfanylmethyl)benzoate
CID 87163804
prop-2-enyl 4-(4-prop-2-enoxycarbonylbenzoyl)benzoate
CID 118619511
tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate
CID 102343956
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
prop-2-enyl 4-[(4-tert-butylbenzoyl)oxymethyl]benzoate
CID 21474565
prop-2-enyl 4-(4-bromophenyl)benzoate
CID 67763944
4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide
CID 142281085
prop-2-enyl 4-[[1-amino-1-oxo-2-(2-oxoazetidin-1-yl)propan-2-yl]sulfanylmethyl]benzoate
CID 142642821
prop-2-enyl 4-(aminomethoxy)benzoate
CID 156663143
formic acid;prop-2-enyl benzoate
CID 174813743
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate?
The IUPAC name of prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate (CID 170385442) is prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate?
The canonical SMILES for prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate is C=CCOC(=O)c1ccc(CSC(=S)SCc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate?
The InChIKey is VBAQOGCLCHLPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3S3/c1-3-12-24-20(23)19-10-6-17(7-11-19)14-27-21(25)26-13-16-4-8-18(9-5-16)15(2)22/h3-11H,1,12-14H2,2H3.
What are the key properties of prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate?
prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate has a molecular weight of 416.59 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(4-acetylphenyl)methylsulfanylcarbothioylsulfanylmethyl]benzoate is sourced from PubChem (CID 170385442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).