tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate

C15H20FNO2S — CID 170479329

IUPACtert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C=CCCS)cc1F
InChIInChI=1S/C15H20FNO2S/c1-15(2,3)19-14(18)17-13-8-7-11(10-12(13)16)6-4-5-9-20/h4,6-8,10,20H,5,9H2,1-3H3,(H,17,18)
InChIKeyUDVBXKJKOMDDDT-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate

tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate (PubChem CID 170479329) has the molecular formula C15H20FNO2S and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate
PubChem CID170479329
Molecular FormulaC15H20FNO2S
Molecular Weight297.40 g/mol
Exact Mass297.12
IUPAC Nametert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C=CCCS)cc1F
InChIInChI=1S/C15H20FNO2S/c1-15(2,3)19-14(18)17-13-8-7-11(10-12(13)16)6-4-5-9-20/h4,6-8,10,20H,5,9H2,1-3H3,(H,17,18)
InChIKeyUDVBXKJKOMDDDT-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-(3-acetamidoprop-1-enyl)-2-fluorophenyl]carbamate
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[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
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tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
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tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
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tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
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2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate (CID 170479329) is tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C=CCCS)cc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate?
The InChIKey is UDVBXKJKOMDDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-15(2,3)19-14(18)17-13-8-7-11(10-12(13)16)6-4-5-9-20/h4,6-8,10,20H,5,9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate?
tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate has a molecular weight of 297.40 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-(4-sulfanylbut-1-enyl)phenyl]carbamate is sourced from PubChem (CID 170479329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).