3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one

C13H16N2O3S — CID 117206482

IUPAC3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CC1CCCCS1(=O)=O
InChIInChI=1S/C13H16N2O3S/c16-13-14-11-6-1-2-7-12(11)15(13)9-10-5-3-4-8-19(10,17)18/h1-2,6-7,10H,3-5,8-9H2,(H,14,16)
InChIKeyZOGMHUCWFWMWFL-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.30
Rot. Bonds2

About 3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one

3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one (PubChem CID 117206482) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one
PubChem CID117206482
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CC1CCCCS1(=O)=O
InChIInChI=1S/C13H16N2O3S/c16-13-14-11-6-1-2-7-12(11)15(13)9-10-5-3-4-8-19(10,17)18/h1-2,6-7,10H,3-5,8-9H2,(H,14,16)
InChIKeyZOGMHUCWFWMWFL-UHFFFAOYSA-N
XLogP1.30
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,1-dioxothiolan-2-yl)methyl]-4-methyl-1H-benzimidazol-2-one
CID 117208821
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
3-(piperidin-4-ylmethyl)-1H-benzimidazol-2-one
CID 15585637
3-[(2-oxooxolan-3-yl)methyl]-1H-benzimidazol-2-one
CID 141494092
3-(oxolan-3-ylmethyl)-1H-benzimidazol-2-one
CID 117206200
5-bromo-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 81040121
6-chloro-3-[(1,1-dioxothiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 81040829
3-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]-1H-benzimidazol-2-one
CID 12972134
2-methyl-2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 120545536
3-[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 136521556
bromoethane;1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]benzimidazol-2-one;3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 159921530
3-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one
CID 119469481

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one (CID 117206482) is 3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CC1CCCCS1(=O)=O.
What is the InChIKey of 3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one?
The InChIKey is ZOGMHUCWFWMWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-13-14-11-6-1-2-7-12(11)15(13)9-10-5-3-4-8-19(10,17)18/h1-2,6-7,10H,3-5,8-9H2,(H,14,16).
What are the key properties of 3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one?
3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one has a molecular weight of 280.35 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-2-yl)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 117206482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).