tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate

C13H18FNO2S — CID 58962309

IUPACtert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate
SMILESCSc1cc(F)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H18FNO2S/c1-13(2,3)17-12(16)15-8-9-5-6-10(14)7-11(9)18-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyYGHNBEGIAQQETM-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate

tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate (PubChem CID 58962309) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate
PubChem CID58962309
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Nametert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate
SMILESCSc1cc(F)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H18FNO2S/c1-13(2,3)17-12(16)15-8-9-5-6-10(14)7-11(9)18-4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyYGHNBEGIAQQETM-UHFFFAOYSA-N
XLogP3.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate
CID 11152767
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
tert-Butyl (2-(fluorosulfonyl)benzyl)carbamate
CID 177800479
tert-butyl N-[(3-fluorophenyl)-tributylstannylmethyl]carbamate
CID 164684710
tert-butyl N-[(2-fluorophenyl)-tributylstannylmethyl]carbamate
CID 164686880
tert-butyl N-[(4-fluorophenyl)-tributylstannylmethyl]carbamate
CID 164686881
tert-butyl N-[benzenesulfonyl-(3-fluorophenyl)methyl]carbamate
CID 164687204
Tert-butyl (2-(3,5-difluorophenyl)-2-(phenylthio)ethyl)carbamate
CID 171661718
tert-Butyl (4-fluorobenzyl)carbamate
CID 10998688
tert-Butyl 3-fluorobenzylcarbamate
CID 19385802
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]formamide
CID 21947371
N-[(4-fluoro-2-methylsulfanylphenyl)methyl]formamide
CID 21947448

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate (CID 58962309) is tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate is CSc1cc(F)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate?
The InChIKey is YGHNBEGIAQQETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-13(2,3)17-12(16)15-8-9-5-6-10(14)7-11(9)18-4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate?
tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate has a molecular weight of 271.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluoro-2-methylsulfanylphenyl)methyl]carbamate is sourced from PubChem (CID 58962309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).