2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid

C16H20N2O2S — CID 80584048

IUPAC2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCCCc1nc2cc(C(=O)O)ccc2n1CC1CCCS1
InChIInChI=1S/C16H20N2O2S/c1-2-4-15-17-13-9-11(16(19)20)6-7-14(13)18(15)10-12-5-3-8-21-12/h6-7,9,12H,2-5,8,10H2,1H3,(H,19,20)
InChIKeyJOIKHSSCTCHUMM-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.58
Rot. Bonds5

About 2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 80584048) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID80584048
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCCCc1nc2cc(C(=O)O)ccc2n1CC1CCCS1
InChIInChI=1S/C16H20N2O2S/c1-2-4-15-17-13-9-11(16(19)20)6-7-14(13)18(15)10-12-5-3-8-21-12/h6-7,9,12H,2-5,8,10H2,1H3,(H,19,20)
InChIKeyJOIKHSSCTCHUMM-UHFFFAOYSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 80584048) is 2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid is CCCc1nc2cc(C(=O)O)ccc2n1CC1CCCS1.
What is the InChIKey of 2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is JOIKHSSCTCHUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-2-4-15-17-13-9-11(16(19)20)6-7-14(13)18(15)10-12-5-3-8-21-12/h6-7,9,12H,2-5,8,10H2,1H3,(H,19,20).
What are the key properties of 2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 304.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-(thiolan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 80584048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).