4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile

C9H7NO2S — CID 117283483

IUPAC4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile
SMILESCSc1c(C#N)ccc2c1OCO2
InChIInChI=1S/C9H7NO2S/c1-13-9-6(4-10)2-3-7-8(9)12-5-11-7/h2-3H,5H2,1H3
InChIKeyLLXPYJVGJLOANW-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.01
Rot. Bonds1

About 4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile

4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile (PubChem CID 117283483) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile
PubChem CID117283483
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile
SMILESCSc1c(C#N)ccc2c1OCO2
InChIInChI=1S/C9H7NO2S/c1-13-9-6(4-10)2-3-7-8(9)12-5-11-7/h2-3H,5H2,1H3
InChIKeyLLXPYJVGJLOANW-UHFFFAOYSA-N
XLogP2.01
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1,3-benzodioxole-5-carbonitrile
CID 117278958
2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117417930
4-methylsulfanyl-5-prop-2-enoxy-1,3-benzodioxole
CID 121219367
6-oxo-[1,3]dioxolo[4,5-h]chromene-7-carbonitrile
CID 82047728
3-(4-methylsulfanyl-1,3-benzodioxol-5-yl)butanal
CID 117349350
[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117448417
1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117419709
8,9-dihydrobenzo[g][1,3]benzodioxole-6-carbonitrile
CID 10655602
2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84766833
(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117303095
2-(1,3-benzodioxol-4-ylmethylamino)-4-methylbenzonitrile
CID 62307446
4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
CID 115367105

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile?
The IUPAC name of 4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile (CID 117283483) is 4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile is CSc1c(C#N)ccc2c1OCO2.
What is the InChIKey of 4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile?
The InChIKey is LLXPYJVGJLOANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-13-9-6(4-10)2-3-7-8(9)12-5-11-7/h2-3H,5H2,1H3.
What are the key properties of 4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile?
4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile has a molecular weight of 193.23 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1,3-benzodioxole-5-carbonitrile is sourced from PubChem (CID 117283483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).