6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one

C12H13FN2OS — CID 117207085

IUPAC6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(F)ccc2n1CC1CCSC1
InChIInChI=1S/C12H13FN2OS/c13-9-1-2-11-10(5-9)14-12(16)15(11)6-8-3-4-17-7-8/h1-2,5,8H,3-4,6-7H2,(H,14,16)
InChIKeyNCRMPFMXNHEIML-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.22
Rot. Bonds2

About 6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one

6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one (PubChem CID 117207085) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one
PubChem CID117207085
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(F)ccc2n1CC1CCSC1
InChIInChI=1S/C12H13FN2OS/c13-9-1-2-11-10(5-9)14-12(16)15(11)6-8-3-4-17-7-8/h1-2,5,8H,3-4,6-7H2,(H,14,16)
InChIKeyNCRMPFMXNHEIML-UHFFFAOYSA-N
XLogP2.22
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 172832405
6-fluoro-3-(oxolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 110491161
3-(cyclopropylmethyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43659824
5-fluoro-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117208118
3-(piperidin-4-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207111
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one
CID 117208927
6-chloro-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117207296
3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
CID 117207114
3-(thian-2-ylmethyl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207320
6-fluoro-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one
CID 110491242
3-[(1-ethylpiperidin-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
CID 117207118

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one (CID 117207085) is 6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one is O=c1[nH]c2cc(F)ccc2n1CC1CCSC1.
What is the InChIKey of 6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one?
The InChIKey is NCRMPFMXNHEIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c13-9-1-2-11-10(5-9)14-12(16)15(11)6-8-3-4-17-7-8/h1-2,5,8H,3-4,6-7H2,(H,14,16).
What are the key properties of 6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one?
6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one has a molecular weight of 252.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(thiolan-3-ylmethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 117207085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).