S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate

C17H16OS3 — CID 174369069

IUPACS-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCc1ccccc1Sc1ccc(SC)cc1
InChIInChI=1S/C17H16OS3/c1-3-17(18)20-12-13-6-4-5-7-16(13)21-15-10-8-14(19-2)9-11-15/h3-11H,1,12H2,2H3
InChIKeyBYERCYNJSBUTSL-UHFFFAOYSA-N
MW332.52 g/mol
LogP5.51
Rot. Bonds6

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

S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate (PubChem CID 174369069) has the molecular formula C17H16OS3 and a molecular weight of 332.52 g/mol. Its IUPAC name is S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate.

Molecular Properties

Compound NameS-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate
PubChem CID174369069
Molecular FormulaC17H16OS3
Molecular Weight332.52 g/mol
Exact Mass332.04
IUPAC NameS-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate
SMILESC=CC(=O)SCc1ccccc1Sc1ccc(SC)cc1
InChIInChI=1S/C17H16OS3/c1-3-17(18)20-12-13-6-4-5-7-16(13)21-15-10-8-14(19-2)9-11-15/h3-11H,1,12H2,2H3
InChIKeyBYERCYNJSBUTSL-UHFFFAOYSA-N
XLogP5.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate
CID 174369159
N-hydroxy-2-[2-[4-(4-methylsulfanylphenyl)phenyl]sulfanylphenyl]acetamide
CID 24944979
S-(2-ethylphenyl) prop-2-enethioate
CID 175247853
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
methyl 2-[2-(4-hydroxyphenyl)sulfanylphenyl]acetate
CID 18365028
2-[2-(4-acetamidophenyl)sulfanylphenyl]acetic acid
CID 23967352
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
methyl 2-[[2-(4-chlorophenyl)sulfanylphenyl]methylsulfanyl]benzoate
CID 2765521
N-hydroxy-2-[2-(4-prop-2-enoxyphenyl)sulfanylphenyl]acetamide
CID 143619207
1-bromo-4-(2-ethylphenyl)sulfanylbenzene;ethane
CID 143619188
1-chloro-4-[2-[(4-chlorophenyl)sulfanylmethyl]phenyl]sulfanylbenzene
CID 2765524

Frequently Asked Questions

What is the IUPAC name of S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate?
The IUPAC name of S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate (CID 174369069) is S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate.
What is the SMILES notation for S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate?
The canonical SMILES for S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate is C=CC(=O)SCc1ccccc1Sc1ccc(SC)cc1.
What is the InChIKey of S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate?
The InChIKey is BYERCYNJSBUTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS3/c1-3-17(18)20-12-13-6-4-5-7-16(13)21-15-10-8-14(19-2)9-11-15/h3-11H,1,12H2,2H3.
What are the key properties of S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate?
S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate has a molecular weight of 332.52 g/mol, XLogP of 5.51, 6 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] prop-2-enethioate is sourced from PubChem (CID 174369069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).