2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol

C23H24F6N2O2S2 — CID 171401416

IUPAC2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol
SMILESFC(F)(F)C(c1ccc2c(c1)CN(CCS)CO2)(c1ccc2c(c1)CN(CCS)CO2)C(F)(F)F
InChIInChI=1S/C23H24F6N2O2S2/c24-22(25,26)21(23(27,28)29,17-1-3-19-15(9-17)11-30(5-7-34)13-32-19)18-2-4-20-16(10-18)12-31(6-8-35)14-33-20/h1-4,9-10,34-35H,5-8,11-14H2
InChIKeyFXHHALSOVMVQBJ-UHFFFAOYSA-N
MW538.58 g/mol
LogP5.26
Rot. Bonds6

About 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol

2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol (PubChem CID 171401416) has the molecular formula C23H24F6N2O2S2 and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol.

Molecular Properties

Compound Name2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol
PubChem CID171401416
Molecular FormulaC23H24F6N2O2S2
Molecular Weight538.58 g/mol
Exact Mass538.12
IUPAC Name2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol
SMILESFC(F)(F)C(c1ccc2c(c1)CN(CCS)CO2)(c1ccc2c(c1)CN(CCS)CO2)C(F)(F)F
InChIInChI=1S/C23H24F6N2O2S2/c24-22(25,26)21(23(27,28)29,17-1-3-19-15(9-17)11-30(5-7-34)13-32-19)18-2-4-20-16(10-18)12-31(6-8-35)14-33-20/h1-4,9-10,34-35H,5-8,11-14H2
InChIKeyFXHHALSOVMVQBJ-UHFFFAOYSA-N
XLogP5.26
TPSA24.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol with MolForge

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Related Compounds

6-tert-Butyl-3-cyclohexyl-3,4-dihydro-2H-1,3-benzoxazine
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CID 940946
3,3'-(Ethane-1,2-diyl)bis(6-methyl-3,4-dihydro-2H-1,3-benzoxazine)
CID 10041944
3-Methyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 10871480
2,2'-(Propane-2,2-diylbis(2h-benzo[e][1,3]oxazine-6,3(4h)-diyl))bis(ethan-1-ol)
CID 58045730
3-Prop-2-enyl-6-[2-(3-prop-2-enyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 58249145
Bis(3-allyl-3,4-dihydro-2h-benzo[e][1,3] oxazin-6-yl)methane
CID 58350252
7-[4-(4,4-Difluoro-piperidin-1-yl)-butyl]-4-(4-methoxy-phenyl)-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 57447870
6-[1,1,1,3,3,3-Hexafluoro-2-(3-hexyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-hexyl-2,4-dihydro-1,3-benzoxazine
CID 58385638
7-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 70807260
6-[1,1,1,3,3,3-Hexafluoro-2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine
CID 88857869
1-[3,3-Dimethyl-4-[3-methyl-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-2-yl]butyl]-4-phenylpiperidin-4-ol
CID 144233318

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol?
The IUPAC name of 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol (CID 171401416) is 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol.
What is the SMILES notation for 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol?
The canonical SMILES for 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol is FC(F)(F)C(c1ccc2c(c1)CN(CCS)CO2)(c1ccc2c(c1)CN(CCS)CO2)C(F)(F)F.
What is the InChIKey of 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol?
The InChIKey is FXHHALSOVMVQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N2O2S2/c24-22(25,26)21(23(27,28)29,17-1-3-19-15(9-17)11-30(5-7-34)13-32-19)18-2-4-20-16(10-18)12-31(6-8-35)14-33-20/h1-4,9-10,34-35H,5-8,11-14H2.
What are the key properties of 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol?
2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol has a molecular weight of 538.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1,1,1,3,3,3-hexafluoro-2-[3-(2-sulfanylethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanethiol is sourced from PubChem (CID 171401416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).