S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate

C24H24OS2 — CID 176747669

IUPACS-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate
SMILESCCSC(=O)c1ccccc1-c1ccccc1CCC(S)c1ccccc1
InChIInChI=1S/C24H24OS2/c1-2-27-24(25)22-15-9-8-14-21(22)20-13-7-6-10-18(20)16-17-23(26)19-11-4-3-5-12-19/h3-15,23,26H,2,16-17H2,1H3
InChIKeyPSDLIXUEAUVRTD-UHFFFAOYSA-N
MW392.59 g/mol
LogP6.85
Rot. Bonds7

About S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate

S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate (PubChem CID 176747669) has the molecular formula C24H24OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate.

Molecular Properties

Compound NameS-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate
PubChem CID176747669
Molecular FormulaC24H24OS2
Molecular Weight392.59 g/mol
Exact Mass392.13
IUPAC NameS-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate
SMILESCCSC(=O)c1ccccc1-c1ccccc1CCC(S)c1ccccc1
InChIInChI=1S/C24H24OS2/c1-2-27-24(25)22-15-9-8-14-21(22)20-13-7-6-10-18(20)16-17-23(26)19-11-4-3-5-12-19/h3-15,23,26H,2,16-17H2,1H3
InChIKeyPSDLIXUEAUVRTD-UHFFFAOYSA-N
XLogP6.85
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-ethyl 2-[2-(2,3-dimethylbutan-2-yl)phenyl]benzenecarbothioate
CID 176708794
benzoyl 2-(3-sulfanylpentyl)benzoate
CID 174771452
ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone
CID 102006743
1-phenylicosane-1-thiol;sulfuric acid
CID 88826200
2-(2-pentylphenyl)benzamide
CID 174986965
bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol
CID 87494521
3-ethylsulfanyl-1-phenylpropan-1-ol
CID 12525073
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
2-[2-(2,3-diethylbenzoyl)phenyl]benzoic acid
CID 175134431
2-iodo-4-(2-phenylphenyl)butanoic acid
CID 154425626
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
2-(ethylsulfanylmethyl)benzoic acid
CID 12757760

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate?
The IUPAC name of S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate (CID 176747669) is S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate.
What is the SMILES notation for S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate?
The canonical SMILES for S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate is CCSC(=O)c1ccccc1-c1ccccc1CCC(S)c1ccccc1.
What is the InChIKey of S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate?
The InChIKey is PSDLIXUEAUVRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24OS2/c1-2-27-24(25)22-15-9-8-14-21(22)20-13-7-6-10-18(20)16-17-23(26)19-11-4-3-5-12-19/h3-15,23,26H,2,16-17H2,1H3.
What are the key properties of S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate?
S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate has a molecular weight of 392.59 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-[2-(3-phenyl-3-sulfanylpropyl)phenyl]benzenecarbothioate is sourced from PubChem (CID 176747669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).