ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate

C11H19FO2S — CID 163464617

IUPACethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate
SMILESCCOC(=O)C1CCC(CC)[C@@H](F)SC1
InChIInChI=1S/C11H19FO2S/c1-3-8-5-6-9(7-15-10(8)12)11(13)14-4-2/h8-10H,3-7H2,1-2H3/t8?,9?,10-/m0/s1
InChIKeyBRMABWJUAYIHBQ-RTBKNWGFSA-N
MW234.34 g/mol
LogP3.01
Rot. Bonds3

About ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate

ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate (PubChem CID 163464617) has the molecular formula C11H19FO2S and a molecular weight of 234.34 g/mol. Its IUPAC name is ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate
PubChem CID163464617
Molecular FormulaC11H19FO2S
Molecular Weight234.34 g/mol
Exact Mass234.11
IUPAC Nameethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate
SMILESCCOC(=O)C1CCC(CC)[C@@H](F)SC1
InChIInChI=1S/C11H19FO2S/c1-3-8-5-6-9(7-15-10(8)12)11(13)14-4-2/h8-10H,3-7H2,1-2H3/t8?,9?,10-/m0/s1
InChIKeyBRMABWJUAYIHBQ-RTBKNWGFSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methylsulfanylpropyl 4-ethyloctanoate
CID 91575014
2-Methylpropyl 2-(4-fluorobutylsulfanyl)heptanoate
CID 87339892
2-Methylpropyl 2-(3-fluoropropylsulfanyl)heptanoate
CID 87340148
2-Methylpropyl 2-(4-fluoropentylsulfanyl)heptanoate
CID 87341608
2-Methylpropyl 2-(5-fluoropentylsulfanyl)heptanoate
CID 87342310
Methyl 2,6-dimethyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518285
Methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)octanoate
CID 145518290
Methyl 5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518303
Methyl 2-fluoro-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518307
Methyl 2-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)octanoate
CID 145518314
Methyl 6-methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanoate
CID 145518319
Ethyl 7-acetylsulfanyl-3,7-dimethyloctanoate
CID 11587171

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate?
The IUPAC name of ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate (CID 163464617) is ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate.
What is the SMILES notation for ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate?
The canonical SMILES for ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate is CCOC(=O)C1CCC(CC)[C@@H](F)SC1.
What is the InChIKey of ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate?
The InChIKey is BRMABWJUAYIHBQ-RTBKNWGFSA-N. The full InChI is InChI=1S/C11H19FO2S/c1-3-8-5-6-9(7-15-10(8)12)11(13)14-4-2/h8-10H,3-7H2,1-2H3/t8?,9?,10-/m0/s1.
What are the key properties of ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate?
ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate has a molecular weight of 234.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-6-ethyl-7-fluorothiepane-3-carboxylate is sourced from PubChem (CID 163464617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).