ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

C14H18FNO4S2 — CID 51359661

IUPACethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)C1CSCCS(=O)(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C14H18FNO4S2/c1-2-20-14(17)13-10-21-6-7-22(18,19)16(13)9-11-4-3-5-12(15)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeyKRMMUJDFMYTNNY-UHFFFAOYSA-N
MW347.43 g/mol
LogP1.64
Rot. Bonds4

About ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate

ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (PubChem CID 51359661) has the molecular formula C14H18FNO4S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
PubChem CID51359661
Molecular FormulaC14H18FNO4S2
Molecular Weight347.43 g/mol
Exact Mass347.07
IUPAC Nameethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
SMILESCCOC(=O)C1CSCCS(=O)(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C14H18FNO4S2/c1-2-20-14(17)13-10-21-6-7-22(18,19)16(13)9-11-4-3-5-12(15)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeyKRMMUJDFMYTNNY-UHFFFAOYSA-N
XLogP1.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The IUPAC name of ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate (CID 51359661) is ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is CCOC(=O)C1CSCCS(=O)(=O)N1Cc1cccc(F)c1.
What is the InChIKey of ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
The InChIKey is KRMMUJDFMYTNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S2/c1-2-20-14(17)13-10-21-6-7-22(18,19)16(13)9-11-4-3-5-12(15)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3.
What are the key properties of ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate?
ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate has a molecular weight of 347.43 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate is sourced from PubChem (CID 51359661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).