S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate

C16H16OS2 — CID 101355030

IUPACS-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2ccc(CS)cc2)cc1
InChIInChI=1S/C16H16OS2/c1-12(17)19-11-14-4-8-16(9-5-14)15-6-2-13(10-18)3-7-15/h2-9,18H,10-11H2,1H3
InChIKeyRBASQWIBUNVWNT-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.56
Rot. Bonds4

About S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate

S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate (PubChem CID 101355030) has the molecular formula C16H16OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
PubChem CID101355030
Molecular FormulaC16H16OS2
Molecular Weight288.44 g/mol
Exact Mass288.06
IUPAC NameS-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(-c2ccc(CS)cc2)cc1
InChIInChI=1S/C16H16OS2/c1-12(17)19-11-14-4-8-16(9-5-14)15-6-2-13(10-18)3-7-15/h2-9,18H,10-11H2,1H3
InChIKeyRBASQWIBUNVWNT-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.56
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-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate
CID 91715719
S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355031
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219
1-(chloromethyl)-4-methylbenzene;S-[(4-methylphenyl)methyl] ethanethioate
CID 161397349
S-[[3-(acetylsulfanylmethyl)-5-[4-(3,5-difluorophenyl)phenyl]phenyl]methyl] ethanethioate
CID 24751550
S-benzyl ethanethioate;propanoic acid
CID 157378732
S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate
CID 10659177
[4-[4-[4-(4-ethylphenyl)phenyl]phenyl]phenyl]methanethiol
CID 121337523
[4-[[[4-[[[4-[[[4-[[[4-[[[4-[[[4-(methylsulfanylmethyl)phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methyldisulfanyl]methyl]phenyl]methanethiol
CID 121337479
S-(thiophen-3-ylmethyl) ethanethioate
CID 54410946
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
S-[[4-(9,9-dimethyl-3-oxodecyl)phenyl]methyl] ethanethioate
CID 158504557

Frequently Asked Questions

What is the IUPAC name of S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate?
The IUPAC name of S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate (CID 101355030) is S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate is CC(=O)SCc1ccc(-c2ccc(CS)cc2)cc1.
What is the InChIKey of S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate?
The InChIKey is RBASQWIBUNVWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS2/c1-12(17)19-11-14-4-8-16(9-5-14)15-6-2-13(10-18)3-7-15/h2-9,18H,10-11H2,1H3.
What are the key properties of S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate?
S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate has a molecular weight of 288.44 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate is sourced from PubChem (CID 101355030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).