(2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile

C18H19ClN2S — CID 827188

IUPAC(2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile
SMILESCN(C)CC[C@@H](C#N)c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2S/c1-21(2)12-11-14(13-20)17-5-3-4-6-18(17)22-16-9-7-15(19)8-10-16/h3-10,14H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyCOHMSQBLJMBJBN-AWEZNQCLSA-N
MW330.88 g/mol
LogP5.05
Rot. Bonds6

About (2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile

(2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile (PubChem CID 827188) has the molecular formula C18H19ClN2S and a molecular weight of 330.88 g/mol. Its IUPAC name is (2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile.

Molecular Properties

Compound Name(2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile
PubChem CID827188
Molecular FormulaC18H19ClN2S
Molecular Weight330.88 g/mol
Exact Mass330.10
IUPAC Name(2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile
SMILESCN(C)CC[C@@H](C#N)c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H19ClN2S/c1-21(2)12-11-14(13-20)17-5-3-4-6-18(17)22-16-9-7-15(19)8-10-16/h3-10,14H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyCOHMSQBLJMBJBN-AWEZNQCLSA-N
XLogP5.05
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.88
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile?
The IUPAC name of (2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile (CID 827188) is (2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile.
What is the SMILES notation for (2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile?
The canonical SMILES for (2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile is CN(C)CC[C@@H](C#N)c1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile?
The InChIKey is COHMSQBLJMBJBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19ClN2S/c1-21(2)12-11-14(13-20)17-5-3-4-6-18(17)22-16-9-7-15(19)8-10-16/h3-10,14H,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile?
(2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile has a molecular weight of 330.88 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-chlorophenyl)sulfanylphenyl]-4-(dimethylamino)butanenitrile is sourced from PubChem (CID 827188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).