7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane

C19H20FNO2S2 — CID 90630436

IUPAC7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C19H20FNO2S2/c20-18-9-5-4-8-17(18)19-10-12-21(13-14-24-19)25(22,23)15-11-16-6-2-1-3-7-16/h1-9,11,15,19H,10,12-14H2/b15-11+
InChIKeyRMZKQIVFPYTJJD-RVDMUPIBSA-N
MW377.51 g/mol
LogP4.31
Rot. Bonds4

About 7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane

7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane (PubChem CID 90630436) has the molecular formula C19H20FNO2S2 and a molecular weight of 377.51 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane
PubChem CID90630436
Molecular FormulaC19H20FNO2S2
Molecular Weight377.51 g/mol
Exact Mass377.09
IUPAC Name7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(/C=C/c1ccccc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C19H20FNO2S2/c20-18-9-5-4-8-17(18)19-10-12-21(13-14-24-19)25(22,23)15-11-16-6-2-1-3-7-16/h1-9,11,15,19H,10,12-14H2/b15-11+
InChIKeyRMZKQIVFPYTJJD-RVDMUPIBSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane (CID 90630436) is 7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane is O=S(=O)(/C=C/c1ccccc1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane?
The InChIKey is RMZKQIVFPYTJJD-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H20FNO2S2/c20-18-9-5-4-8-17(18)19-10-12-21(13-14-24-19)25(22,23)15-11-16-6-2-1-3-7-16/h1-9,11,15,19H,10,12-14H2/b15-11+.
What are the key properties of 7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane?
7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane has a molecular weight of 377.51 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-4-[(E)-2-phenylethenyl]sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90630436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).