2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C19H22N2OS2 — CID 3243590

IUPAC2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCS(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H22N2OS2/c1-13-10-14(2)21-18(17(13)11-20)23-12-24(22)16-8-6-15(7-9-16)19(3,4)5/h6-10H,12H2,1-5H3
InChIKeyRHHQRQUFFMNMCH-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.73
Rot. Bonds4

About 2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 3243590) has the molecular formula C19H22N2OS2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID3243590
Molecular FormulaC19H22N2OS2
Molecular Weight358.53 g/mol
Exact Mass358.12
IUPAC Name2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCS(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C19H22N2OS2/c1-13-10-14(2)21-18(17(13)11-20)23-12-24(22)16-8-6-15(7-9-16)19(3,4)5/h6-10H,12H2,1-5H3
InChIKeyRHHQRQUFFMNMCH-UHFFFAOYSA-N
XLogP4.73
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 3243590) is 2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCS(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is RHHQRQUFFMNMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS2/c1-13-10-14(2)21-18(17(13)11-20)23-12-24(22)16-8-6-15(7-9-16)19(3,4)5/h6-10H,12H2,1-5H3.
What are the key properties of 2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 358.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfinylmethylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 3243590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).