2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid

C15H20N2O3S — CID 104763079

IUPAC2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc2c(c1)nc(SCC(=O)O)n2CCOC(C)C
InChIInChI=1S/C15H20N2O3S/c1-10(2)20-7-6-17-13-5-4-11(3)8-12(13)16-15(17)21-9-14(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyQQHQVLIBZXJNBF-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.95
Rot. Bonds7

About 2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104763079) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104763079
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc2c(c1)nc(SCC(=O)O)n2CCOC(C)C
InChIInChI=1S/C15H20N2O3S/c1-10(2)20-7-6-17-13-5-4-11(3)8-12(13)16-15(17)21-9-14(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyQQHQVLIBZXJNBF-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763092
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 82940267
2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66079792
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 104763079) is 2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid is Cc1ccc2c(c1)nc(SCC(=O)O)n2CCOC(C)C.
What is the InChIKey of 2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is QQHQVLIBZXJNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(2)20-7-6-17-13-5-4-11(3)8-12(13)16-15(17)21-9-14(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104763079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).