(3S)-4-methoxy-3-methylbutanenitrile

C6H11NO — CID 87592746

IUPAC(3S)-4-methoxy-3-methylbutanenitrile
SMILESCOC[C@@H](C)CC#N
InChIInChI=1S/C6H11NO/c1-6(3-4-7)5-8-2/h6H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyVRBJWDHAZDMZEG-LURJTMIESA-N
MW113.16 g/mol
LogP1.18
Rot. Bonds3

About (3S)-4-methoxy-3-methylbutanenitrile

(3S)-4-methoxy-3-methylbutanenitrile (PubChem CID 87592746) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is (3S)-4-methoxy-3-methylbutanenitrile.

Molecular Properties

Compound Name(3S)-4-methoxy-3-methylbutanenitrile
PubChem CID87592746
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name(3S)-4-methoxy-3-methylbutanenitrile
SMILESCOC[C@@H](C)CC#N
InChIInChI=1S/C6H11NO/c1-6(3-4-7)5-8-2/h6H,3,5H2,1-2H3/t6-/m0/s1
InChIKeyVRBJWDHAZDMZEG-LURJTMIESA-N
XLogP1.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile
CID 61451257
3-(1-methoxypropan-2-ylamino)butanenitrile
CID 60914477
3-methylheptanedinitrile
CID 91621031
3-methyl-4-sulfanylbutanenitrile
CID 57098048
(3S)-4-bromo-3-methylbutanenitrile
CID 14216279
3-[1-methoxypropan-2-yl(methyl)amino]pentanenitrile
CID 61451674
(4-cyano-3-methylbutyl) formate
CID 88524019
methyl 4-cyano-3-methylbutanoate
CID 83479099
3-ethyl-6-methoxy-5-methyl-4-oxohexanenitrile
CID 116502465
(3R)-3-methyl-4-phenylmethoxybutanenitrile
CID 69233531
methane;1-methoxy-2-methylbutane
CID 159281556
3-methoxy-2-methylpropane-1-thiol
CID 21429472

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-3-methylbutanenitrile?
The IUPAC name of (3S)-4-methoxy-3-methylbutanenitrile (CID 87592746) is (3S)-4-methoxy-3-methylbutanenitrile.
What is the SMILES notation for (3S)-4-methoxy-3-methylbutanenitrile?
The canonical SMILES for (3S)-4-methoxy-3-methylbutanenitrile is COC[C@@H](C)CC#N.
What is the InChIKey of (3S)-4-methoxy-3-methylbutanenitrile?
The InChIKey is VRBJWDHAZDMZEG-LURJTMIESA-N. The full InChI is InChI=1S/C6H11NO/c1-6(3-4-7)5-8-2/h6H,3,5H2,1-2H3/t6-/m0/s1.
What are the key properties of (3S)-4-methoxy-3-methylbutanenitrile?
(3S)-4-methoxy-3-methylbutanenitrile has a molecular weight of 113.16 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-3-methylbutanenitrile is sourced from PubChem (CID 87592746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).