S-ethyl 3-methoxybenzenecarbothioate

C10H12O2S — CID 11333056

IUPACS-ethyl 3-methoxybenzenecarbothioate
SMILESCCSC(=O)c1cccc(OC)c1
InChIInChI=1S/C10H12O2S/c1-3-13-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3
InChIKeyLDONEEGFXCQEIC-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.59
Rot. Bonds3

About S-ethyl 3-methoxybenzenecarbothioate

S-ethyl 3-methoxybenzenecarbothioate (PubChem CID 11333056) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is S-ethyl 3-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-ethyl 3-methoxybenzenecarbothioate
PubChem CID11333056
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC NameS-ethyl 3-methoxybenzenecarbothioate
SMILESCCSC(=O)c1cccc(OC)c1
InChIInChI=1S/C10H12O2S/c1-3-13-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3
InChIKeyLDONEEGFXCQEIC-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-methoxybenzenecarbothioate?
The IUPAC name of S-ethyl 3-methoxybenzenecarbothioate (CID 11333056) is S-ethyl 3-methoxybenzenecarbothioate.
What is the SMILES notation for S-ethyl 3-methoxybenzenecarbothioate?
The canonical SMILES for S-ethyl 3-methoxybenzenecarbothioate is CCSC(=O)c1cccc(OC)c1.
What is the InChIKey of S-ethyl 3-methoxybenzenecarbothioate?
The InChIKey is LDONEEGFXCQEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-3-13-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3.
What are the key properties of S-ethyl 3-methoxybenzenecarbothioate?
S-ethyl 3-methoxybenzenecarbothioate has a molecular weight of 196.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-methoxybenzenecarbothioate is sourced from PubChem (CID 11333056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).