7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane

C15H20F3NO2S2 — CID 90631545

IUPAC7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)CCC(F)(F)F)CCS1
InChIInChI=1S/C15H20F3NO2S2/c1-12-4-2-3-5-13(12)14-6-8-19(9-10-22-14)23(20,21)11-7-15(16,17)18/h2-5,14H,6-11H2,1H3
InChIKeyXNIIPBCJJQGEMY-UHFFFAOYSA-N
MW367.46 g/mol
LogP3.76
Rot. Bonds4

About 7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane

7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane (PubChem CID 90631545) has the molecular formula C15H20F3NO2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane.

Molecular Properties

Compound Name7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane
PubChem CID90631545
Molecular FormulaC15H20F3NO2S2
Molecular Weight367.46 g/mol
Exact Mass367.09
IUPAC Name7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)CCC(F)(F)F)CCS1
InChIInChI=1S/C15H20F3NO2S2/c1-12-4-2-3-5-13(12)14-6-8-19(9-10-22-14)23(20,21)11-7-15(16,17)18/h2-5,14H,6-11H2,1H3
InChIKeyXNIIPBCJJQGEMY-UHFFFAOYSA-N
XLogP3.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane?
The IUPAC name of 7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane (CID 90631545) is 7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane.
What is the SMILES notation for 7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane?
The canonical SMILES for 7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane is Cc1ccccc1C1CCN(S(=O)(=O)CCC(F)(F)F)CCS1.
What is the InChIKey of 7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane?
The InChIKey is XNIIPBCJJQGEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2S2/c1-12-4-2-3-5-13(12)14-6-8-19(9-10-22-14)23(20,21)11-7-15(16,17)18/h2-5,14H,6-11H2,1H3.
What are the key properties of 7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane?
7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane has a molecular weight of 367.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane is sourced from PubChem (CID 90631545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).