tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate

C16H24FNO2S — CID 59125348

IUPACtert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate
SMILESCCC[C@@H](CSc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24FNO2S/c1-5-6-13(18-15(19)20-16(2,3)4)11-21-14-9-7-12(17)8-10-14/h7-10,13H,5-6,11H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyHRWPCIZKVDFFNW-ZDUSSCGKSA-N
MW313.44 g/mol
LogP4.61
Rot. Bonds6

About tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate (PubChem CID 59125348) has the molecular formula C16H24FNO2S and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate
PubChem CID59125348
Molecular FormulaC16H24FNO2S
Molecular Weight313.44 g/mol
Exact Mass313.15
IUPAC Nametert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate
SMILESCCC[C@@H](CSc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24FNO2S/c1-5-6-13(18-15(19)20-16(2,3)4)11-21-14-9-7-12(17)8-10-14/h7-10,13H,5-6,11H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyHRWPCIZKVDFFNW-ZDUSSCGKSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate (CID 59125348) is tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate is CCC[C@@H](CSc1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate?
The InChIKey is HRWPCIZKVDFFNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24FNO2S/c1-5-6-13(18-15(19)20-16(2,3)4)11-21-14-9-7-12(17)8-10-14/h7-10,13H,5-6,11H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate has a molecular weight of 313.44 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate is sourced from PubChem (CID 59125348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).