S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate

C16H16OS3 — CID 174369159

IUPACS-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate
SMILESCSc1ccc(Sc2ccccc2CSC(C)=O)cc1
InChIInChI=1S/C16H16OS3/c1-12(17)19-11-13-5-3-4-6-16(13)20-15-9-7-14(18-2)8-10-15/h3-10H,11H2,1-2H3
InChIKeyZXFVKCZMEFCTJB-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.34
Rot. Bonds5

About S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate

S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate (PubChem CID 174369159) has the molecular formula C16H16OS3 and a molecular weight of 320.50 g/mol. Its IUPAC name is S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate
PubChem CID174369159
Molecular FormulaC16H16OS3
Molecular Weight320.50 g/mol
Exact Mass320.04
IUPAC NameS-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate
SMILESCSc1ccc(Sc2ccccc2CSC(C)=O)cc1
InChIInChI=1S/C16H16OS3/c1-12(17)19-11-13-5-3-4-6-16(13)20-15-9-7-14(18-2)8-10-15/h3-10H,11H2,1-2H3
InChIKeyZXFVKCZMEFCTJB-UHFFFAOYSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate
CID 174369069
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
N-hydroxy-2-[2-[4-(4-methylsulfanylphenyl)phenyl]sulfanylphenyl]acetamide
CID 24944979
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
2-[2-(4-acetamidophenyl)sulfanylphenyl]acetic acid
CID 23967352
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
methyl 2-[2-(4-hydroxyphenyl)sulfanylphenyl]acetate
CID 18365028
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
CID 2765521
1-chloro-4-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]sulfanylbenzene
CID 2765524
1-bromo-4-(2-ethylphenyl)sulfanylbenzene;ethane
CID 143619188
S-[(2-amino-3-pyridinyl)methyl] ethanethioate
CID 71341899
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970

Frequently Asked Questions

What is the IUPAC name of S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate?
The IUPAC name of S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate (CID 174369159) is S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate?
The canonical SMILES for S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate is CSc1ccc(Sc2ccccc2CSC(C)=O)cc1.
What is the InChIKey of S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate?
The InChIKey is ZXFVKCZMEFCTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS3/c1-12(17)19-11-13-5-3-4-6-16(13)20-15-9-7-14(18-2)8-10-15/h3-10H,11H2,1-2H3.
What are the key properties of S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate?
S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate has a molecular weight of 320.50 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate is sourced from PubChem (CID 174369159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).