O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate

C9H14ClF4O3PS2 — CID 142872876

IUPACO-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC(Cl)C(F)(F)F)CP(=O)(F)OC
InChIInChI=1S/C9H14ClF4O3PS2/c1-3-17-8(19)20-6(5-18(14,15)16-2)4-7(10)9(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyBCMYBHWGKTXQHS-UHFFFAOYSA-N
MW376.76 g/mol
LogP4.78
Rot. Bonds7

About O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate

O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate (PubChem CID 142872876) has the molecular formula C9H14ClF4O3PS2 and a molecular weight of 376.76 g/mol. Its IUPAC name is O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate
PubChem CID142872876
Molecular FormulaC9H14ClF4O3PS2
Molecular Weight376.76 g/mol
Exact Mass375.97
IUPAC NameO-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC(Cl)C(F)(F)F)CP(=O)(F)OC
InChIInChI=1S/C9H14ClF4O3PS2/c1-3-17-8(19)20-6(5-18(14,15)16-2)4-7(10)9(11,12)13/h6-7H,3-5H2,1-2H3
InChIKeyBCMYBHWGKTXQHS-UHFFFAOYSA-N
XLogP4.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl)phosphonic acid
CID 87529316
O-ethyl [3-chloro-4,4,4-trifluoro-1-(2-oxopyrrolidin-1-yl)butyl]sulfanylmethanethioate
CID 59790388
5-acetamido-3-ethoxycarbothioylsulfanyl-6,6,6-trifluorohexanoic acid
CID 87529284
(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane
CID 158359942
(1-ethoxycarbothioylsulfanyl-2,2,2-trifluoroethyl) acetate;methane
CID 159439200
O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate
CID 89021690
bis(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentoxy)-oxophosphanium
CID 87529317
O-ethyl (1-benzamido-2,2,2-trifluoroethyl)sulfanylmethanethioate
CID 141224381
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
CID 174427975
CID 174427975
ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
CID 7038863
methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate
CID 10361610

Frequently Asked Questions

What is the IUPAC name of O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate (CID 142872876) is O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CC(Cl)C(F)(F)F)CP(=O)(F)OC.
What is the InChIKey of O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate?
The InChIKey is BCMYBHWGKTXQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF4O3PS2/c1-3-17-8(19)20-6(5-18(14,15)16-2)4-7(10)9(11,12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate?
O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate has a molecular weight of 376.76 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [4-chloro-5,5,5-trifluoro-1-[fluoro(methoxy)phosphoryl]pentan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 142872876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).