S-(thiophen-3-ylmethyl) ethanethioate

C7H8OS2 — CID 54410946

IUPACS-(thiophen-3-ylmethyl) ethanethioate
SMILESCC(=O)SCc1ccsc1
InChIInChI=1S/C7H8OS2/c1-6(8)10-5-7-2-3-9-4-7/h2-4H,5H2,1H3
InChIKeyVUCJYAJHSGCUOF-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.53
Rot. Bonds2

About S-(thiophen-3-ylmethyl) ethanethioate

S-(thiophen-3-ylmethyl) ethanethioate (PubChem CID 54410946) has the molecular formula C7H8OS2 and a molecular weight of 172.27 g/mol. Its IUPAC name is S-(thiophen-3-ylmethyl) ethanethioate.

Molecular Properties

Compound NameS-(thiophen-3-ylmethyl) ethanethioate
PubChem CID54410946
Molecular FormulaC7H8OS2
Molecular Weight172.27 g/mol
Exact Mass172.00
IUPAC NameS-(thiophen-3-ylmethyl) ethanethioate
SMILESCC(=O)SCc1ccsc1
InChIInChI=1S/C7H8OS2/c1-6(8)10-5-7-2-3-9-4-7/h2-4H,5H2,1H3
InChIKeyVUCJYAJHSGCUOF-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355031
(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 106443253
S-(3-methylsulfanylpropyl) 2-thiophen-3-ylethanethioate
CID 161243564
S-benzyl ethanethioate;propanoic acid
CID 157378732
ethyl (2R)-2-amino-3-(thiophen-3-ylmethylsulfanyl)propanoate;hydrochloride
CID 70050788
2-methyl-N-(thiophen-3-ylmethyl)prop-2-enamide
CID 59609658
S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667854
2-methyl-1-(thiophen-3-ylmethylsulfanyl)propan-2-amine
CID 66229730
N,N-diethyl-2-thiophen-3-ylacetamide
CID 60635955
(2S)-2-azaniumyl-3-thiophen-3-ylpropanoate
CID 6946679
sodium 2-oxo-3-thiophen-3-ylpropanoate
CID 59933677
acetic acid;2-thiophen-3-ylethanimidamide
CID 122460781

Frequently Asked Questions

What is the IUPAC name of S-(thiophen-3-ylmethyl) ethanethioate?
The IUPAC name of S-(thiophen-3-ylmethyl) ethanethioate (CID 54410946) is S-(thiophen-3-ylmethyl) ethanethioate.
What is the SMILES notation for S-(thiophen-3-ylmethyl) ethanethioate?
The canonical SMILES for S-(thiophen-3-ylmethyl) ethanethioate is CC(=O)SCc1ccsc1.
What is the InChIKey of S-(thiophen-3-ylmethyl) ethanethioate?
The InChIKey is VUCJYAJHSGCUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS2/c1-6(8)10-5-7-2-3-9-4-7/h2-4H,5H2,1H3.
What are the key properties of S-(thiophen-3-ylmethyl) ethanethioate?
S-(thiophen-3-ylmethyl) ethanethioate has a molecular weight of 172.27 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(thiophen-3-ylmethyl) ethanethioate is sourced from PubChem (CID 54410946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).