2-methoxy-4-propylsulfanylbenzonitrile

C11H13NOS — CID 44564581

IUPAC2-methoxy-4-propylsulfanylbenzonitrile
SMILESCCCSc1ccc(C#N)c(OC)c1
InChIInChI=1S/C11H13NOS/c1-3-6-14-10-5-4-9(8-12)11(7-10)13-2/h4-5,7H,3,6H2,1-2H3
InChIKeySYEDQZDHJDTUDG-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.07
Rot. Bonds4

About 2-methoxy-4-propylsulfanylbenzonitrile

2-methoxy-4-propylsulfanylbenzonitrile (PubChem CID 44564581) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 2-methoxy-4-propylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-methoxy-4-propylsulfanylbenzonitrile
PubChem CID44564581
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name2-methoxy-4-propylsulfanylbenzonitrile
SMILESCCCSc1ccc(C#N)c(OC)c1
InChIInChI=1S/C11H13NOS/c1-3-6-14-10-5-4-9(8-12)11(7-10)13-2/h4-5,7H,3,6H2,1-2H3
InChIKeySYEDQZDHJDTUDG-UHFFFAOYSA-N
XLogP3.07
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-Dimethylphenylthio)-2-methoxybenzonitrile
CID 44157041
4-(Butylthio)-2-methoxybenzonitrile
CID 44564582
4-(Isopropylthio)-2-methoxybenzonitrile
CID 44157042
4-(Mesitylthio)-2-methoxybenzonitrile
CID 44564580
4-(Cyclopropylmethylthio)-2-methoxybenzonitrile
CID 44564583
4-(Cyclobutylmethylthio)-2-methoxybenzonitrile
CID 44564584
2-Methoxy-4-(2-methoxyphenylthio)benzonitrile
CID 44565206
4-[(4-Methoxybenzyl)thio]benzonitrile
CID 59601689
2-Fluoro-6-[4-(methylthio)phenoxy]benzonitrile
CID 621198
4-(Isopentylthio)-2-methoxybenzonitrile
CID 44564585
1-methoxy-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 70682593
4-[(4-Methoxyphenyl)methylsulfanyl]benzene-1,2-dicarbonitrile
CID 71461237

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-propylsulfanylbenzonitrile?
The IUPAC name of 2-methoxy-4-propylsulfanylbenzonitrile (CID 44564581) is 2-methoxy-4-propylsulfanylbenzonitrile.
What is the SMILES notation for 2-methoxy-4-propylsulfanylbenzonitrile?
The canonical SMILES for 2-methoxy-4-propylsulfanylbenzonitrile is CCCSc1ccc(C#N)c(OC)c1.
What is the InChIKey of 2-methoxy-4-propylsulfanylbenzonitrile?
The InChIKey is SYEDQZDHJDTUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-3-6-14-10-5-4-9(8-12)11(7-10)13-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 2-methoxy-4-propylsulfanylbenzonitrile?
2-methoxy-4-propylsulfanylbenzonitrile has a molecular weight of 207.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-propylsulfanylbenzonitrile is sourced from PubChem (CID 44564581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).