2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile

C12H15NOS — CID 117035597

IUPAC2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile
SMILESCCC(C#N)Sc1ccc(OC)cc1C
InChIInChI=1S/C12H15NOS/c1-4-11(8-13)15-12-6-5-10(14-3)7-9(12)2/h5-7,11H,4H2,1-3H3
InChIKeyFXCFYPVNOXTRCE-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.40
Rot. Bonds4

About 2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile

2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile (PubChem CID 117035597) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile
PubChem CID117035597
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile
SMILESCCC(C#N)Sc1ccc(OC)cc1C
InChIInChI=1S/C12H15NOS/c1-4-11(8-13)15-12-6-5-10(14-3)7-9(12)2/h5-7,11H,4H2,1-3H3
InChIKeyFXCFYPVNOXTRCE-UHFFFAOYSA-N
XLogP3.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile
CID 117035600
3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile
CID 117033970
2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
CID 82023699
(3S)-3-amino-3-(4-methoxy-2-methylphenyl)propanenitrile
CID 131124943
2-(4-methoxy-2-methylphenyl)sulfanyl-2-methylpropan-1-amine
CID 117032593
2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile
CID 121221921
1-(4-methoxy-2-methylphenyl)propan-1-ol
CID 13147116
1-(1-bromopropyl)-4-methoxy-2-methylbenzene
CID 61097886
3-(3-methoxyphenyl)sulfanylpentanenitrile
CID 43368430
(1R,2S)-1-amino-1-(4-methoxy-2-methylphenyl)butan-2-ol
CID 171265166
2-(2,4-dimethoxyphenyl)sulfanyl-3-methylbutanenitrile
CID 117035627
(1R)-1-(4-methoxy-2-methylphenyl)propan-1-amine;hydrochloride
CID 168719792

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile (CID 117035597) is 2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile is CCC(C#N)Sc1ccc(OC)cc1C.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile?
The InChIKey is FXCFYPVNOXTRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-4-11(8-13)15-12-6-5-10(14-3)7-9(12)2/h5-7,11H,4H2,1-3H3.
What are the key properties of 2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile?
2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile has a molecular weight of 221.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)sulfanylbutanenitrile is sourced from PubChem (CID 117035597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).