(2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide

C18H23FO2S2 — CID 91335680

IUPAC(2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide
SMILESCC(C)(C)[C@H]1CS[C@](C)(c2ccc(C#CCF)cc2)S(=O)(=O)C1
InChIInChI=1S/C18H23FO2S2/c1-17(2,3)16-12-22-18(4,23(20,21)13-16)15-9-7-14(8-10-15)6-5-11-19/h7-10,16H,11-13H2,1-4H3/t16-,18-/m0/s1
InChIKeyITMYOFUJTXKCEK-WMZOPIPTSA-N
MW354.51 g/mol
LogP4.00
Rot. Bonds1

About (2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide

(2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide (PubChem CID 91335680) has the molecular formula C18H23FO2S2 and a molecular weight of 354.51 g/mol. Its IUPAC name is (2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide.

Molecular Properties

Compound Name(2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide
PubChem CID91335680
Molecular FormulaC18H23FO2S2
Molecular Weight354.51 g/mol
Exact Mass354.11
IUPAC Name(2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide
SMILESCC(C)(C)[C@H]1CS[C@](C)(c2ccc(C#CCF)cc2)S(=O)(=O)C1
InChIInChI=1S/C18H23FO2S2/c1-17(2,3)16-12-22-18(4,23(20,21)13-16)15-9-7-14(8-10-15)6-5-11-19/h7-10,16H,11-13H2,1-4H3/t16-,18-/m0/s1
InChIKeyITMYOFUJTXKCEK-WMZOPIPTSA-N
XLogP4.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide?
The IUPAC name of (2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide (CID 91335680) is (2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide.
What is the SMILES notation for (2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide?
The canonical SMILES for (2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide is CC(C)(C)[C@H]1CS[C@](C)(c2ccc(C#CCF)cc2)S(=O)(=O)C1.
What is the InChIKey of (2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide?
The InChIKey is ITMYOFUJTXKCEK-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H23FO2S2/c1-17(2,3)16-12-22-18(4,23(20,21)13-16)15-9-7-14(8-10-15)6-5-11-19/h7-10,16H,11-13H2,1-4H3/t16-,18-/m0/s1.
What are the key properties of (2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide?
(2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide has a molecular weight of 354.51 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-tert-butyl-2-[4-(3-fluoroprop-1-ynyl)phenyl]-2-methyl-1,3-dithiane 1,1-dioxide is sourced from PubChem (CID 91335680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).