benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate

C19H18FNO2S — CID 11256402

IUPACbenzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate
SMILESO=C(Nc1ccc(C2=CCSCC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C19H18FNO2S/c20-18-12-16(6-7-17(18)15-8-10-24-11-9-15)21-19(22)23-13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2,(H,21,22)
InChIKeyLELAEPYPNYDUEU-UHFFFAOYSA-N
MW343.42 g/mol
LogP5.09
Rot. Bonds4

About benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate

benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate (PubChem CID 11256402) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate
PubChem CID11256402
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Namebenzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate
SMILESO=C(Nc1ccc(C2=CCSCC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C19H18FNO2S/c20-18-12-16(6-7-17(18)15-8-10-24-11-9-15)21-19(22)23-13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2,(H,21,22)
InChIKeyLELAEPYPNYDUEU-UHFFFAOYSA-N
XLogP5.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate?
The IUPAC name of benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate (CID 11256402) is benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate?
The canonical SMILES for benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate is O=C(Nc1ccc(C2=CCSCC2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate?
The InChIKey is LELAEPYPNYDUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2S/c20-18-12-16(6-7-17(18)15-8-10-24-11-9-15)21-19(22)23-13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2,(H,21,22).
What are the key properties of benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate?
benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate has a molecular weight of 343.42 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]carbamate is sourced from PubChem (CID 11256402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).