2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid

C17H26N2O2S — CID 69466960

IUPAC2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid
SMILESCCCCCCCCSC1(CC(=O)O)Nc2ccccc2N1
InChIInChI=1S/C17H26N2O2S/c1-2-3-4-5-6-9-12-22-17(13-16(20)21)18-14-10-7-8-11-15(14)19-17/h7-8,10-11,18-19H,2-6,9,12-13H2,1H3,(H,20,21)
InChIKeyXWDNUFVSIDUTEF-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.75
Rot. Bonds10

About 2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid

2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid (PubChem CID 69466960) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid
PubChem CID69466960
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid
SMILESCCCCCCCCSC1(CC(=O)O)Nc2ccccc2N1
InChIInChI=1S/C17H26N2O2S/c1-2-3-4-5-6-9-12-22-17(13-16(20)21)18-14-10-7-8-11-15(14)19-17/h7-8,10-11,18-19H,2-6,9,12-13H2,1H3,(H,20,21)
InChIKeyXWDNUFVSIDUTEF-UHFFFAOYSA-N
XLogP4.75
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid
CID 69466679
2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
CID 69464896
decane;phthalic acid
CID 158763790
2-[2-[3-(N-(2,2-diphenylacetyl)-4-piperidin-1-ylanilino)propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
CID 69467716
S-decyl benzenecarbothioate
CID 11616108
N-hexylsulfanyl-N'-octylsulfanyl-N,N'-diphenyloxamide
CID 20554105
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
4-octylsulfanyl-1-phenylbutan-2-one
CID 67775620
2-[2-(pentylsulfanylmethyl)phenyl]acetic acid
CID 107746178
S-dodecyl 3-phenylpropanethioate
CID 11493723
S-heptyl N-phenylcarbamothioate
CID 118643411

Frequently Asked Questions

What is the IUPAC name of 2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid?
The IUPAC name of 2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid (CID 69466960) is 2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid.
What is the SMILES notation for 2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid?
The canonical SMILES for 2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid is CCCCCCCCSC1(CC(=O)O)Nc2ccccc2N1.
What is the InChIKey of 2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid?
The InChIKey is XWDNUFVSIDUTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-2-3-4-5-6-9-12-22-17(13-16(20)21)18-14-10-7-8-11-15(14)19-17/h7-8,10-11,18-19H,2-6,9,12-13H2,1H3,(H,20,21).
What are the key properties of 2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid?
2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid has a molecular weight of 322.47 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid is sourced from PubChem (CID 69466960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).