S-(4-ethoxyphenyl) methanethioate

C9H10O2S — CID 117033675

IUPACS-(4-ethoxyphenyl) methanethioate
SMILESCCOc1ccc(SC=O)cc1
InChIInChI=1S/C9H10O2S/c1-2-11-8-3-5-9(6-4-8)12-7-10/h3-7H,2H2,1H3
InChIKeyGDYOCKCMGIENOP-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.37
Rot. Bonds4

About S-(4-ethoxyphenyl) methanethioate

S-(4-ethoxyphenyl) methanethioate (PubChem CID 117033675) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is S-(4-ethoxyphenyl) methanethioate.

Molecular Properties

Compound NameS-(4-ethoxyphenyl) methanethioate
PubChem CID117033675
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC NameS-(4-ethoxyphenyl) methanethioate
SMILESCCOc1ccc(SC=O)cc1
InChIInChI=1S/C9H10O2S/c1-2-11-8-3-5-9(6-4-8)12-7-10/h3-7H,2H2,1H3
InChIKeyGDYOCKCMGIENOP-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(4-ethoxyphenyl)thiohydroxylamine
CID 117033765
1-ethoxy-4-[(4-ethoxyphenyl)tetrasulfanyl]benzene
CID 54464789
2-(4-ethoxyphenyl)propanedial
CID 3698706
1-ethoxy-4-methoxysulfanylbenzene
CID 117035958
(4-ethoxyphenyl)-(4-ethylsulfanylphenyl)methanamine
CID 106848489
1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
CID 79217159
S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate
CID 678954
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089
(4-ethoxyphenyl)-oxosulfanium
CID 174263309
1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855429
4-(4-ethoxy-N-methylanilino)benzaldehyde
CID 12657169
1-ethoxy-4-(fluoromethoxy)benzene
CID 21036002

Frequently Asked Questions

What is the IUPAC name of S-(4-ethoxyphenyl) methanethioate?
The IUPAC name of S-(4-ethoxyphenyl) methanethioate (CID 117033675) is S-(4-ethoxyphenyl) methanethioate.
What is the SMILES notation for S-(4-ethoxyphenyl) methanethioate?
The canonical SMILES for S-(4-ethoxyphenyl) methanethioate is CCOc1ccc(SC=O)cc1.
What is the InChIKey of S-(4-ethoxyphenyl) methanethioate?
The InChIKey is GDYOCKCMGIENOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-11-8-3-5-9(6-4-8)12-7-10/h3-7H,2H2,1H3.
What are the key properties of S-(4-ethoxyphenyl) methanethioate?
S-(4-ethoxyphenyl) methanethioate has a molecular weight of 182.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-ethoxyphenyl) methanethioate is sourced from PubChem (CID 117033675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).