2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

C16H22N2O2S — CID 61463776

IUPAC2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)C(C)n1c(SCC(=O)O)nc2cc(C)ccc21
InChIInChI=1S/C16H22N2O2S/c1-5-11(3)12(4)18-14-7-6-10(2)8-13(14)17-16(18)21-9-15(19)20/h6-8,11-12H,5,9H2,1-4H3,(H,19,20)
InChIKeyNFLVBCRGHJMJNN-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.13
Rot. Bonds6

About 2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 61463776) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID61463776
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)C(C)n1c(SCC(=O)O)nc2cc(C)ccc21
InChIInChI=1S/C16H22N2O2S/c1-5-11(3)12(4)18-14-7-6-10(2)8-13(14)17-16(18)21-9-15(19)20/h6-8,11-12H,5,9H2,1-4H3,(H,19,20)
InChIKeyNFLVBCRGHJMJNN-UHFFFAOYSA-N
XLogP4.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 61463776) is 2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is CCC(C)C(C)n1c(SCC(=O)O)nc2cc(C)ccc21.
What is the InChIKey of 2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is NFLVBCRGHJMJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-5-11(3)12(4)18-14-7-6-10(2)8-13(14)17-16(18)21-9-15(19)20/h6-8,11-12H,5,9H2,1-4H3,(H,19,20).
What are the key properties of 2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 306.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 61463776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).