(2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile

C13H21NOS — CID 124573312

IUPAC(2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile
SMILESN#C[C@H](SC1CCOCC1)C1CCCCC1
InChIInChI=1S/C13H21NOS/c14-10-13(11-4-2-1-3-5-11)16-12-6-8-15-9-7-12/h11-13H,1-9H2/t13-/m0/s1
InChIKeyYXWJDBXNFWACMY-ZDUSSCGKSA-N
MW239.38 g/mol
LogP3.37
Rot. Bonds3

About (2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile

(2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile (PubChem CID 124573312) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile
PubChem CID124573312
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name(2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile
SMILESN#C[C@H](SC1CCOCC1)C1CCCCC1
InChIInChI=1S/C13H21NOS/c14-10-13(11-4-2-1-3-5-11)16-12-6-8-15-9-7-12/h11-13H,1-9H2/t13-/m0/s1
InChIKeyYXWJDBXNFWACMY-ZDUSSCGKSA-N
XLogP3.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-cyclohexyl-2-(2-hydroxyethylsulfanyl)acetonitrile
CID 100977712
2-butan-2-ylsulfanyl-2-cycloheptylacetonitrile
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2-cyclohexylpropanedinitrile
CID 11171058
1-cyclohexyl-N-methyl-2-(oxan-4-ylsulfanyl)ethanamine
CID 104755747
2-cyclohexylpropanedinitrile;methane
CID 142914800
2-(4-chlorophenyl)sulfanyl-2-cyclohexylacetonitrile
CID 78965843
2-(cyclopentylamino)-2-(oxolan-3-yl)acetonitrile
CID 61002248
(2S)-2-cyclohexyl-2-fluoroacetonitrile
CID 11040792
(2S)-2-chloro-2-cyclohexylacetonitrile
CID 94056855
N-[(R)-cyano(oxan-4-yl)methyl]cyclohexanecarboxamide
CID 144828396
4-(oxan-4-ylsulfanyl)butanenitrile
CID 62995537
2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile
CID 62989257

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile?
The IUPAC name of (2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile (CID 124573312) is (2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile.
What is the SMILES notation for (2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile?
The canonical SMILES for (2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile is N#C[C@H](SC1CCOCC1)C1CCCCC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile?
The InChIKey is YXWJDBXNFWACMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21NOS/c14-10-13(11-4-2-1-3-5-11)16-12-6-8-15-9-7-12/h11-13H,1-9H2/t13-/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile?
(2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile has a molecular weight of 239.38 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-(oxan-4-ylsulfanyl)acetonitrile is sourced from PubChem (CID 124573312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).