ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate

C13H21FO3S2 — CID 11666710

IUPACethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)CC1(SC(=S)OCC)CCCC1
InChIInChI=1S/C13H21FO3S2/c1-3-16-11(15)10(14)9-13(7-5-6-8-13)19-12(18)17-4-2/h10H,3-9H2,1-2H3
InChIKeyVZZSODFMKHSPBS-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.65
Rot. Bonds6

About ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate

ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate (PubChem CID 11666710) has the molecular formula C13H21FO3S2 and a molecular weight of 308.44 g/mol. Its IUPAC name is ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate
PubChem CID11666710
Molecular FormulaC13H21FO3S2
Molecular Weight308.44 g/mol
Exact Mass308.09
IUPAC Nameethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)CC1(SC(=S)OCC)CCCC1
InChIInChI=1S/C13H21FO3S2/c1-3-16-11(15)10(14)9-13(7-5-6-8-13)19-12(18)17-4-2/h10H,3-9H2,1-2H3
InChIKeyVZZSODFMKHSPBS-UHFFFAOYSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1S,2R)-2-ethoxycarbothioylsulfanylcyclopentyl]-2-fluoroacetate
CID 11616326

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate?
The IUPAC name of ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate (CID 11666710) is ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate?
The canonical SMILES for ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate is CCOC(=O)C(F)CC1(SC(=S)OCC)CCCC1.
What is the InChIKey of ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate?
The InChIKey is VZZSODFMKHSPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO3S2/c1-3-16-11(15)10(14)9-13(7-5-6-8-13)19-12(18)17-4-2/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate?
ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate has a molecular weight of 308.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-ethoxycarbothioylsulfanylcyclopentyl)-2-fluoropropanoate is sourced from PubChem (CID 11666710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).