methyl 3-ethyl-4-fluorothiane-3-carboxylate

C9H15FO2S — CID 84779163

IUPACmethyl 3-ethyl-4-fluorothiane-3-carboxylate
SMILESCCC1(C(=O)OC)CSCCC1F
InChIInChI=1S/C9H15FO2S/c1-3-9(8(11)12-2)6-13-5-4-7(9)10/h7H,3-6H2,1-2H3
InChIKeyUPVMQRZFMUIFCG-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.03
Rot. Bonds2

About methyl 3-ethyl-4-fluorothiane-3-carboxylate

methyl 3-ethyl-4-fluorothiane-3-carboxylate (PubChem CID 84779163) has the molecular formula C9H15FO2S and a molecular weight of 206.28 g/mol. Its IUPAC name is methyl 3-ethyl-4-fluorothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-fluorothiane-3-carboxylate
PubChem CID84779163
Molecular FormulaC9H15FO2S
Molecular Weight206.28 g/mol
Exact Mass206.08
IUPAC Namemethyl 3-ethyl-4-fluorothiane-3-carboxylate
SMILESCCC1(C(=O)OC)CSCCC1F
InChIInChI=1S/C9H15FO2S/c1-3-9(8(11)12-2)6-13-5-4-7(9)10/h7H,3-6H2,1-2H3
InChIKeyUPVMQRZFMUIFCG-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-fluorothiane-3-carboxylate?
The IUPAC name of methyl 3-ethyl-4-fluorothiane-3-carboxylate (CID 84779163) is methyl 3-ethyl-4-fluorothiane-3-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4-fluorothiane-3-carboxylate?
The canonical SMILES for methyl 3-ethyl-4-fluorothiane-3-carboxylate is CCC1(C(=O)OC)CSCCC1F.
What is the InChIKey of methyl 3-ethyl-4-fluorothiane-3-carboxylate?
The InChIKey is UPVMQRZFMUIFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO2S/c1-3-9(8(11)12-2)6-13-5-4-7(9)10/h7H,3-6H2,1-2H3.
What are the key properties of methyl 3-ethyl-4-fluorothiane-3-carboxylate?
methyl 3-ethyl-4-fluorothiane-3-carboxylate has a molecular weight of 206.28 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-fluorothiane-3-carboxylate is sourced from PubChem (CID 84779163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).