(2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile

C14H19NOS — CID 11242137

IUPAC(2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile
SMILESCCCC[C@@H](C#N)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NOS/c1-3-4-5-13(10-15)11-17(16)14-8-6-12(2)7-9-14/h6-9,13H,3-5,11H2,1-2H3/t13-,17+/m0/s1
InChIKeyMCOYNSRDWLETCU-SUMWQHHRSA-N
MW249.38 g/mol
LogP3.43
Rot. Bonds6

About (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile

(2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile (PubChem CID 11242137) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile.

Molecular Properties

Compound Name(2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile
PubChem CID11242137
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name(2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile
SMILESCCCC[C@@H](C#N)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NOS/c1-3-4-5-13(10-15)11-17(16)14-8-6-12(2)7-9-14/h6-9,13H,3-5,11H2,1-2H3/t13-,17+/m0/s1
InChIKeyMCOYNSRDWLETCU-SUMWQHHRSA-N
XLogP3.43
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-methyl-4-[(R)-octylsulfinyl]benzene
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1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
CID 66220895
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
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CID 51032571
(Z,2S)-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-ol
CID 51031826
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N-ethyl-1-(4-methylphenyl)sulfinylbutan-2-amine
CID 64659057
2-ethylhexyl 4-methylbenzenesulfinate
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CID 102376298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile?
The IUPAC name of (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile (CID 11242137) is (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile.
What is the SMILES notation for (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile?
The canonical SMILES for (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile is CCCC[C@@H](C#N)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile?
The InChIKey is MCOYNSRDWLETCU-SUMWQHHRSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-4-5-13(10-15)11-17(16)14-8-6-12(2)7-9-14/h6-9,13H,3-5,11H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile?
(2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile has a molecular weight of 249.38 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile is sourced from PubChem (CID 11242137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).