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

C10H12OS2 — CID 91715719

IUPACS-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(CS)cc1
InChIInChI=1S/C10H12OS2/c1-8(11)13-7-10-4-2-9(6-12)3-5-10/h2-5,12H,6-7H2,1H3
InChIKeyBRLBTQKTNBDHGL-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.90
Rot. Bonds3

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

S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate (PubChem CID 91715719) has the molecular formula C10H12OS2 and a molecular weight of 212.34 g/mol. Its IUPAC name is S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate
PubChem CID91715719
Molecular FormulaC10H12OS2
Molecular Weight212.34 g/mol
Exact Mass212.03
IUPAC NameS-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(CS)cc1
InChIInChI=1S/C10H12OS2/c1-8(11)13-7-10-4-2-9(6-12)3-5-10/h2-5,12H,6-7H2,1H3
InChIKeyBRLBTQKTNBDHGL-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.90
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-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355030
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-benzyl ethanethioate;propanoic acid
CID 157378732
S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate
CID 10659177
[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
S-[(2-bromophenyl)methyl] ethanethioate
CID 59749687
S-[[3-(propanoylamino)phenyl]methyl] ethanethioate
CID 58860370

Frequently Asked Questions

What is the IUPAC name of S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate?
The IUPAC name of S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate (CID 91715719) is S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate is CC(=O)SCc1ccc(CS)cc1.
What is the InChIKey of S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate?
The InChIKey is BRLBTQKTNBDHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS2/c1-8(11)13-7-10-4-2-9(6-12)3-5-10/h2-5,12H,6-7H2,1H3.
What are the key properties of S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate?
S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate has a molecular weight of 212.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate is sourced from PubChem (CID 91715719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).