O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate

C17H22FNO3S2 — CID 15466739

IUPACO-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(C)=O)CN(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO3S2/c1-4-22-17(23)24-15(10-5-12(2)20)11-19(3)16(21)13-6-8-14(18)9-7-13/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyZDUODFXRVZEBFE-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.69
Rot. Bonds8

About O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate

O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate (PubChem CID 15466739) has the molecular formula C17H22FNO3S2 and a molecular weight of 371.50 g/mol. Its IUPAC name is O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate
PubChem CID15466739
Molecular FormulaC17H22FNO3S2
Molecular Weight371.50 g/mol
Exact Mass371.10
IUPAC NameO-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(C)=O)CN(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO3S2/c1-4-22-17(23)24-15(10-5-12(2)20)11-19(3)16(21)13-6-8-14(18)9-7-13/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyZDUODFXRVZEBFE-UHFFFAOYSA-N
XLogP3.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.69
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

(1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate
CID 3507022
2-[4-(N-Acetyl-N-methylamino-methyl)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24894520
2-[3-(Acetylamino-methyl)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24895187
1-(4-Fluorobenzoyl)-2-oxoazepan-3-yl diethylcarbamodithioate
CID 3486075
4-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
CID 154815653
3-fluoranyl-~{N}-methyl-~{N}-(2-sulfanylethyl)benzamide
CID 154815656
3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide
CID 167530390
(2,4-Difluorophenyl)(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
CID 56764630
N-methyl-N-[2-(trifluoromethylsulfanyl)propyl]benzamide
CID 138977216
N-[4-methyl-4-(trifluoromethylsulfanyl)pentyl]-N-prop-2-enylsulfonylbenzamide
CID 176438264
(2S)-4-benzoyl-2-methyl-2-prop-2-enylthiomorpholin-3-one
CID 121263085
3-(2-Fluorobenzoyl)-1,3-thiazolidine-2-thione
CID 839955

Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate (CID 15466739) is O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CCC(C)=O)CN(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate?
The InChIKey is ZDUODFXRVZEBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S2/c1-4-22-17(23)24-15(10-5-12(2)20)11-19(3)16(21)13-6-8-14(18)9-7-13/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate?
O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate has a molecular weight of 371.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 15466739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).