3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol

C12H14N2O3S — CID 84617351

IUPAC3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol
SMILESCn1c(SCCCO)nc2cc3c(cc21)OCO3
InChIInChI=1S/C12H14N2O3S/c1-14-9-6-11-10(16-7-17-11)5-8(9)13-12(14)18-4-2-3-15/h5-6,15H,2-4,7H2,1H3
InChIKeyUOSAANFDWHLENE-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.78
Rot. Bonds4

About 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol

3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol (PubChem CID 84617351) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol
PubChem CID84617351
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol
SMILESCn1c(SCCCO)nc2cc3c(cc21)OCO3
InChIInChI=1S/C12H14N2O3S/c1-14-9-6-11-10(16-7-17-11)5-8(9)13-12(14)18-4-2-3-15/h5-6,15H,2-4,7H2,1H3
InChIKeyUOSAANFDWHLENE-UHFFFAOYSA-N
XLogP1.78
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid
CID 84615011
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide
CID 84617352
2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine
CID 84615016
2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine
CID 84617348
4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84617164
3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol
CID 84617340
2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethanol
CID 82149388
3-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149592
3-(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149589
3-([1,3]dioxolo[4,5-f]benzotriazol-2-yl)propan-1-ol
CID 83968850
3-(6-pyridin-4-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149606
2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one
CID 111127184

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol?
The IUPAC name of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol (CID 84617351) is 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol.
What is the SMILES notation for 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol?
The canonical SMILES for 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol is Cn1c(SCCCO)nc2cc3c(cc21)OCO3.
What is the InChIKey of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol?
The InChIKey is UOSAANFDWHLENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-14-9-6-11-10(16-7-17-11)5-8(9)13-12(14)18-4-2-3-15/h5-6,15H,2-4,7H2,1H3.
What are the key properties of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol?
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol has a molecular weight of 266.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol is sourced from PubChem (CID 84617351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).