tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate

C17H24FNO2S — CID 139550335

IUPACtert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H](Sc2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO2S/c1-17(2,3)21-16(20)19-11-5-4-6-15(12-19)22-14-9-7-13(18)8-10-14/h7-10,15H,4-6,11-12H2,1-3H3/t15-/m0/s1
InChIKeyMJSXPXZDBPNCMQ-HNNXBMFYSA-N
MW325.45 g/mol
LogP4.71
Rot. Bonds2

About tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate

tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate (PubChem CID 139550335) has the molecular formula C17H24FNO2S and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate
PubChem CID139550335
Molecular FormulaC17H24FNO2S
Molecular Weight325.45 g/mol
Exact Mass325.15
IUPAC Nametert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H](Sc2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO2S/c1-17(2,3)21-16(20)19-11-5-4-6-15(12-19)22-14-9-7-13(18)8-10-14/h7-10,15H,4-6,11-12H2,1-3H3/t15-/m0/s1
InChIKeyMJSXPXZDBPNCMQ-HNNXBMFYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate (CID 139550335) is tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H](Sc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate?
The InChIKey is MJSXPXZDBPNCMQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24FNO2S/c1-17(2,3)21-16(20)19-11-5-4-6-15(12-19)22-14-9-7-13(18)8-10-14/h7-10,15H,4-6,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate?
tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-fluorophenyl)sulfanylazepane-1-carboxylate is sourced from PubChem (CID 139550335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).