S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate

C12H14F2O2S — CID 146371787

IUPACS-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate
SMILESCCSC(=O)c1ccc(C(F)F)c(C)c1OC
InChIInChI=1S/C12H14F2O2S/c1-4-17-12(15)9-6-5-8(11(13)14)7(2)10(9)16-3/h5-6,11H,4H2,1-3H3
InChIKeyUMSNHMLFCYTRGX-UHFFFAOYSA-N
MW260.31 g/mol
LogP3.83
Rot. Bonds4

About S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate

S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate (PubChem CID 146371787) has the molecular formula C12H14F2O2S and a molecular weight of 260.31 g/mol. Its IUPAC name is S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate
PubChem CID146371787
Molecular FormulaC12H14F2O2S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC NameS-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate
SMILESCCSC(=O)c1ccc(C(F)F)c(C)c1OC
InChIInChI=1S/C12H14F2O2S/c1-4-17-12(15)9-6-5-8(11(13)14)7(2)10(9)16-3/h5-6,11H,4H2,1-3H3
InChIKeyUMSNHMLFCYTRGX-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.83
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 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate?
The IUPAC name of S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate (CID 146371787) is S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate.
What is the SMILES notation for S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate?
The canonical SMILES for S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate is CCSC(=O)c1ccc(C(F)F)c(C)c1OC.
What is the InChIKey of S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate?
The InChIKey is UMSNHMLFCYTRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-4-17-12(15)9-6-5-8(11(13)14)7(2)10(9)16-3/h5-6,11H,4H2,1-3H3.
What are the key properties of S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate?
S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate has a molecular weight of 260.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4-(difluoromethyl)-2-methoxy-3-methylbenzenecarbothioate is sourced from PubChem (CID 146371787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).