7-[(S)-methylsulfinyl]heptanenitrile

C8H15NOS — CID 162876921

IUPAC7-[(S)-methylsulfinyl]heptanenitrile
SMILESC[S@](=O)CCCCCCC#N
InChIInChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1
InChIKeyMVGLREOVTAENKK-NSHDSACASA-N
MW173.28 g/mol
LogP1.84
Rot. Bonds6

About 7-[(S)-methylsulfinyl]heptanenitrile

7-[(S)-methylsulfinyl]heptanenitrile (PubChem CID 162876921) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 7-[(S)-methylsulfinyl]heptanenitrile.

Molecular Properties

Compound Name7-[(S)-methylsulfinyl]heptanenitrile
PubChem CID162876921
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name7-[(S)-methylsulfinyl]heptanenitrile
SMILESC[S@](=O)CCCCCCC#N
InChIInChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1
InChIKeyMVGLREOVTAENKK-NSHDSACASA-N
XLogP1.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(Methylsulfinyl)pentanenitrile
CID 543743
4-(Methylsulfinyl)butanenitrile
CID 100579
Rorifone
CID 3033049
7-(Methylthio)heptanenitrile
CID 5319789
7-Methylthioheptanonitrile oxide
CID 46173364
Diptocarpilidine
CID 14844938
1-Cyano-8-(methylsulfinyl)octane
CID 85993300
1-Cyano-8-(methylsulfinyl)heptane
CID 121232644
5-[(R)-methylsulfinyl]pentanenitrile
CID 140989117
6-[(S)-methylsulfinyl]hexanenitrile
CID 100070543
9-[(S)-methylsulfinyl]nonanenitrile
CID 163023074
10-Methylsulphinyl-decanenitrile
CID 162787571

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-methylsulfinyl]heptanenitrile?
The IUPAC name of 7-[(S)-methylsulfinyl]heptanenitrile (CID 162876921) is 7-[(S)-methylsulfinyl]heptanenitrile.
What is the SMILES notation for 7-[(S)-methylsulfinyl]heptanenitrile?
The canonical SMILES for 7-[(S)-methylsulfinyl]heptanenitrile is C[S@](=O)CCCCCCC#N.
What is the InChIKey of 7-[(S)-methylsulfinyl]heptanenitrile?
The InChIKey is MVGLREOVTAENKK-NSHDSACASA-N. The full InChI is InChI=1S/C8H15NOS/c1-11(10)8-6-4-2-3-5-7-9/h2-6,8H2,1H3/t11-/m0/s1.
What are the key properties of 7-[(S)-methylsulfinyl]heptanenitrile?
7-[(S)-methylsulfinyl]heptanenitrile has a molecular weight of 173.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-methylsulfinyl]heptanenitrile is sourced from PubChem (CID 162876921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).