1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol

C14H20N2O2S — CID 3439655

IUPAC1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol
SMILESCOc1ccc2nc(SCC(O)C(C)(C)C)[nH]c2c1
InChIInChI=1S/C14H20N2O2S/c1-14(2,3)12(17)8-19-13-15-10-6-5-9(18-4)7-11(10)16-13/h5-7,12,17H,8H2,1-4H3,(H,15,16)
InChIKeyZLDLKHJELPTXLI-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.07
Rot. Bonds4

About 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol

1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol (PubChem CID 3439655) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol
PubChem CID3439655
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol
SMILESCOc1ccc2nc(SCC(O)C(C)(C)C)[nH]c2c1
InChIInChI=1S/C14H20N2O2S/c1-14(2,3)12(17)8-19-13-15-10-6-5-9(18-4)7-11(10)16-13/h5-7,12,17H,8H2,1-4H3,(H,15,16)
InChIKeyZLDLKHJELPTXLI-UHFFFAOYSA-N
XLogP3.07
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(propan-2-ylamino)propan-1-ol
CID 64806817
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
N-ethyl-1-methoxy-3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-amine
CID 107511303
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3-(propylamino)butan-1-ol
CID 64927743
(1R)-1-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanol
CID 63812775
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
6-methoxy-2-(oxiran-2-ylmethylsulfanyl)-1H-benzimidazole
CID 43187883
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol (CID 3439655) is 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol is COc1ccc2nc(SCC(O)C(C)(C)C)[nH]c2c1.
What is the InChIKey of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol?
The InChIKey is ZLDLKHJELPTXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(2,3)12(17)8-19-13-15-10-6-5-9(18-4)7-11(10)16-13/h5-7,12,17H,8H2,1-4H3,(H,15,16).
What are the key properties of 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol?
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol has a molecular weight of 280.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 3439655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).