S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate

C16H18F3NO4S3 — CID 122223526

IUPACS-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate
SMILESCOc1ccccc1[C@@H](C[N+](=O)[O-])C1(C(=O)SCC(F)(F)F)SCCCS1
InChIInChI=1S/C16H18F3NO4S3/c1-24-13-6-3-2-5-11(13)12(9-20(22)23)16(26-7-4-8-27-16)14(21)25-10-15(17,18)19/h2-3,5-6,12H,4,7-10H2,1H3/t12-/m1/s1
InChIKeyOVQIUUBAFUGBMP-GFCCVEGCSA-N
MW441.52 g/mol
LogP4.44
Rot. Bonds7

About S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate

S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate (PubChem CID 122223526) has the molecular formula C16H18F3NO4S3 and a molecular weight of 441.52 g/mol. Its IUPAC name is S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate.

Molecular Properties

Compound NameS-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate
PubChem CID122223526
Molecular FormulaC16H18F3NO4S3
Molecular Weight441.52 g/mol
Exact Mass441.04
IUPAC NameS-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate
SMILESCOc1ccccc1[C@@H](C[N+](=O)[O-])C1(C(=O)SCC(F)(F)F)SCCCS1
InChIInChI=1S/C16H18F3NO4S3/c1-24-13-6-3-2-5-11(13)12(9-20(22)23)16(26-7-4-8-27-16)14(21)25-10-15(17,18)19/h2-3,5-6,12H,4,7-10H2,1H3/t12-/m1/s1
InChIKeyOVQIUUBAFUGBMP-GFCCVEGCSA-N
XLogP4.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 141237614
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CID 66625024
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
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S-[(1R)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl] ethanethioate
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3-chloro-1,1-difluoro-1-(2-methoxyphenyl)propan-2-one
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2-(1-cyclohexyl-2-nitroethyl)-6-methoxyphenol
CID 71501343
2-methoxy-6-(1-nitro-3-phenylpropan-2-yl)phenol
CID 71501349
2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 4633894
4-hydroxy-3-[1-(2-methoxyphenyl)-2-nitroethyl]naphthalene-1,2-dione
CID 102395757
methyl (4R)-4-(2-fluorophenyl)-5-nitro-2-oxopentanoate
CID 102460568
(1S,2S)-1-(2-methoxyphenyl)-2-nitrobutan-1-ol
CID 102479590
bis(4-methylphenyl)-[2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]phosphane
CID 175099487

Frequently Asked Questions

What is the IUPAC name of S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate?
The IUPAC name of S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate (CID 122223526) is S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate.
What is the SMILES notation for S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate?
The canonical SMILES for S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate is COc1ccccc1[C@@H](C[N+](=O)[O-])C1(C(=O)SCC(F)(F)F)SCCCS1.
What is the InChIKey of S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate?
The InChIKey is OVQIUUBAFUGBMP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18F3NO4S3/c1-24-13-6-3-2-5-11(13)12(9-20(22)23)16(26-7-4-8-27-16)14(21)25-10-15(17,18)19/h2-3,5-6,12H,4,7-10H2,1H3/t12-/m1/s1.
What are the key properties of S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate?
S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate has a molecular weight of 441.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2,2-trifluoroethyl) 2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1,3-dithiane-2-carbothioate is sourced from PubChem (CID 122223526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).