benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate

C18H18FNO3S — CID 140988545

IUPACbenzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(C2(O)CCSC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C18H18FNO3S/c19-16-10-14(6-7-15(16)18(22)8-9-24-12-18)20-17(21)23-11-13-4-2-1-3-5-13/h1-7,10,22H,8-9,11-12H2,(H,20,21)
InChIKeyOBBUYLVCKLXNHK-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.90
Rot. Bonds4

About benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate

benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate (PubChem CID 140988545) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate
PubChem CID140988545
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Namebenzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(C2(O)CCSC2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C18H18FNO3S/c19-16-10-14(6-7-15(16)18(22)8-9-24-12-18)20-17(21)23-11-13-4-2-1-3-5-13/h1-7,10,22H,8-9,11-12H2,(H,20,21)
InChIKeyOBBUYLVCKLXNHK-UHFFFAOYSA-N
XLogP3.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
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benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
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benzyl N-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]carbamate
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benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate
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benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate (CID 140988545) is benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate is O=C(Nc1ccc(C2(O)CCSC2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate?
The InChIKey is OBBUYLVCKLXNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-16-10-14(6-7-15(16)18(22)8-9-24-12-18)20-17(21)23-11-13-4-2-1-3-5-13/h1-7,10,22H,8-9,11-12H2,(H,20,21).
What are the key properties of benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate?
benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate has a molecular weight of 347.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate is sourced from PubChem (CID 140988545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).