1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol

C14H20N2O2S — CID 107264062

IUPAC1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H20N2O2S/c1-2-3-8-18-9-11(17)10-19-14-15-12-6-4-5-7-13(12)16-14/h4-7,11,17H,2-3,8-10H2,1H3,(H,15,16)
InChIKeyBRVNLYQYJUBRMW-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.83
Rot. Bonds8

About 1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol

1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol (PubChem CID 107264062) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
PubChem CID107264062
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C14H20N2O2S/c1-2-3-8-18-9-11(17)10-19-14-15-12-6-4-5-7-13(12)16-14/h4-7,11,17H,2-3,8-10H2,1H3,(H,15,16)
InChIKeyBRVNLYQYJUBRMW-UHFFFAOYSA-N
XLogP2.83
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-3-butoxypropan-2-ol
CID 107263368
3-(1H-benzimidazol-2-ylsulfanyl)propane-1,2-diol
CID 2827673
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol
CID 43166361
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol
CID 43166360
1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
CID 19370558
1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol
CID 58091790
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960
1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 60670681
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64621295

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol?
The IUPAC name of 1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol (CID 107264062) is 1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol?
The canonical SMILES for 1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol is CCCCOCC(O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol?
The InChIKey is BRVNLYQYJUBRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-3-8-18-9-11(17)10-19-14-15-12-6-4-5-7-13(12)16-14/h4-7,11,17H,2-3,8-10H2,1H3,(H,15,16).
What are the key properties of 1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol?
1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol has a molecular weight of 280.39 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol is sourced from PubChem (CID 107264062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).