3-(3-methoxyphenyl)sulfanylpentanenitrile

C12H15NOS — CID 43368430

IUPAC3-(3-methoxyphenyl)sulfanylpentanenitrile
SMILESCCC(CC#N)Sc1cccc(OC)c1
InChIInChI=1S/C12H15NOS/c1-3-11(7-8-13)15-12-6-4-5-10(9-12)14-2/h4-6,9,11H,3,7H2,1-2H3
InChIKeyVMIZULHXNICQHF-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.48
Rot. Bonds5

About 3-(3-methoxyphenyl)sulfanylpentanenitrile

3-(3-methoxyphenyl)sulfanylpentanenitrile (PubChem CID 43368430) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)sulfanylpentanenitrile.

Molecular Properties

Compound Name3-(3-methoxyphenyl)sulfanylpentanenitrile
PubChem CID43368430
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name3-(3-methoxyphenyl)sulfanylpentanenitrile
SMILESCCC(CC#N)Sc1cccc(OC)c1
InChIInChI=1S/C12H15NOS/c1-3-11(7-8-13)15-12-6-4-5-10(9-12)14-2/h4-6,9,11H,3,7H2,1-2H3
InChIKeyVMIZULHXNICQHF-UHFFFAOYSA-N
XLogP3.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxyphenyl)sulfanylpentan-1-amine
CID 43530332
2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
1-(3-methoxyphenyl)sulfanylethanol
CID 53443542
2-(3-methoxyphenyl)sulfanylbutanehydrazide
CID 63582830
3-hydroxy-4-(3-methoxyphenoxy)butanenitrile
CID 13010437
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
3-(3-methoxyphenyl)sulfanyl-N-methylbutan-2-amine
CID 64621459
3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]pentanenitrile
CID 43175328
(2R)-2-(3-methoxyphenyl)sulfanyl-N-propylpropanamide
CID 94809014
2-(3-methoxyphenoxy)acetonitrile
CID 11041031
4-(3-methoxyphenyl)sulfanyl-2,2-dimethylbutanenitrile
CID 65176494

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)sulfanylpentanenitrile?
The IUPAC name of 3-(3-methoxyphenyl)sulfanylpentanenitrile (CID 43368430) is 3-(3-methoxyphenyl)sulfanylpentanenitrile.
What is the SMILES notation for 3-(3-methoxyphenyl)sulfanylpentanenitrile?
The canonical SMILES for 3-(3-methoxyphenyl)sulfanylpentanenitrile is CCC(CC#N)Sc1cccc(OC)c1.
What is the InChIKey of 3-(3-methoxyphenyl)sulfanylpentanenitrile?
The InChIKey is VMIZULHXNICQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-11(7-8-13)15-12-6-4-5-10(9-12)14-2/h4-6,9,11H,3,7H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)sulfanylpentanenitrile?
3-(3-methoxyphenyl)sulfanylpentanenitrile has a molecular weight of 221.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)sulfanylpentanenitrile is sourced from PubChem (CID 43368430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).