tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate

C17H21FINO2S — CID 58376930

IUPACtert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=C[C@](C)(c2cc(I)ccc2F)CCS1
InChIInChI=1S/C17H21FINO2S/c1-16(2,3)22-15(21)20-14-10-17(4,7-8-23-14)12-9-11(19)5-6-13(12)18/h5-6,9-10H,7-8H2,1-4H3,(H,20,21)/t17-/m1/s1
InChIKeyBQFCLSCVOPCNSZ-QGZVFWFLSA-N
MW449.33 g/mol
LogP5.19
Rot. Bonds2

About tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate

tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate (PubChem CID 58376930) has the molecular formula C17H21FINO2S and a molecular weight of 449.33 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate
PubChem CID58376930
Molecular FormulaC17H21FINO2S
Molecular Weight449.33 g/mol
Exact Mass449.03
IUPAC Nametert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1=C[C@](C)(c2cc(I)ccc2F)CCS1
InChIInChI=1S/C17H21FINO2S/c1-16(2,3)22-15(21)20-14-10-17(4,7-8-23-14)12-9-11(19)5-6-13(12)18/h5-6,9-10H,7-8H2,1-4H3,(H,20,21)/t17-/m1/s1
InChIKeyBQFCLSCVOPCNSZ-QGZVFWFLSA-N
XLogP5.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 140846152
tert-butyl N-[(1S,5S)-5-(2-fluoro-5-iodophenyl)-2,2,5-trimethyl-1-oxo-1-(2,2,2-trifluoroethylimino)-6,7-dihydro-1,4-thiazepin-3-yl]carbamate
CID 155155883
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-[2-fluoro-5-[1-(1-methylcyclopropyl)ethylamino]phenyl]carbamate
CID 107240614
tert-butyl N-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117421544
tert-butyl N-[7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 76576687
tert-butyl N-[(4aR)-7a-(5-amino-2-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 70260502
tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 163742586
tert-butyl N-[4-(4-fluoro-3-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 118305831
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate (CID 58376930) is tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate is CC(C)(C)OC(=O)NC1=C[C@](C)(c2cc(I)ccc2F)CCS1.
What is the InChIKey of tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate?
The InChIKey is BQFCLSCVOPCNSZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21FINO2S/c1-16(2,3)22-15(21)20-14-10-17(4,7-8-23-14)12-9-11(19)5-6-13(12)18/h5-6,9-10H,7-8H2,1-4H3,(H,20,21)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate?
tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate has a molecular weight of 449.33 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-(2-fluoro-5-iodophenyl)-4-methyl-2,3-dihydrothiopyran-6-yl]carbamate is sourced from PubChem (CID 58376930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).