O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate

C16H28F3NO5S2 — CID 89021690

IUPACO-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC(O)OCC)CC(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H28F3NO5S2/c1-6-23-12(21)9-10(27-14(26)24-7-2)8-11(16(17,18)19)20-13(22)25-15(3,4)5/h10-12,21H,6-9H2,1-5H3,(H,20,22)
InChIKeyFNZNZXLQSVPETH-UHFFFAOYSA-N
MW435.53 g/mol
LogP4.00
Rot. Bonds9

About O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate

O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate (PubChem CID 89021690) has the molecular formula C16H28F3NO5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate
PubChem CID89021690
Molecular FormulaC16H28F3NO5S2
Molecular Weight435.53 g/mol
Exact Mass435.14
IUPAC NameO-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC(O)OCC)CC(NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H28F3NO5S2/c1-6-23-12(21)9-10(27-14(26)24-7-2)8-11(16(17,18)19)20-13(22)25-15(3,4)5/h10-12,21H,6-9H2,1-5H3,(H,20,22)
InChIKeyFNZNZXLQSVPETH-UHFFFAOYSA-N
XLogP4.00
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-acetamido-2-ethoxycarbothioylsulfanyl-5,5,5-trifluoropentyl) acetate;methane
CID 158359942
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 163278641
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 134945268
ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 146569254
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
CID 59458915
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 71742325

Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate (CID 89021690) is O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate is CCOC(=S)SC(CC(O)OCC)CC(NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate?
The InChIKey is FNZNZXLQSVPETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO5S2/c1-6-23-12(21)9-10(27-14(26)24-7-2)8-11(16(17,18)19)20-13(22)25-15(3,4)5/h10-12,21H,6-9H2,1-5H3,(H,20,22).
What are the key properties of O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate?
O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate has a molecular weight of 435.53 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-ethoxy-6,6,6-trifluoro-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]sulfanylmethanethioate is sourced from PubChem (CID 89021690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).