2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile

C16H21BrN2OS — CID 175312053

IUPAC2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile
SMILESCC1(C)C=C(C(C#N)S(C)(C)(C)=O)c2ccc(Br)cc2N1
InChIInChI=1S/C16H21BrN2OS/c1-16(2)9-13(15(10-18)21(3,4,5)20)12-7-6-11(17)8-14(12)19-16/h6-9,15,19H,1-5H3
InChIKeyPKBPTCNRJNHNCN-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.64
Rot. Bonds2

About 2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile

2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile (PubChem CID 175312053) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile
PubChem CID175312053
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile
SMILESCC1(C)C=C(C(C#N)S(C)(C)(C)=O)c2ccc(Br)cc2N1
InChIInChI=1S/C16H21BrN2OS/c1-16(2)9-13(15(10-18)21(3,4,5)20)12-7-6-11(17)8-14(12)19-16/h6-9,15,19H,1-5H3
InChIKeyPKBPTCNRJNHNCN-UHFFFAOYSA-N
XLogP3.64
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile?
The IUPAC name of 2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile (CID 175312053) is 2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile.
What is the SMILES notation for 2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile?
The canonical SMILES for 2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile is CC1(C)C=C(C(C#N)S(C)(C)(C)=O)c2ccc(Br)cc2N1.
What is the InChIKey of 2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile?
The InChIKey is PKBPTCNRJNHNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-16(2)9-13(15(10-18)21(3,4,5)20)12-7-6-11(17)8-14(12)19-16/h6-9,15,19H,1-5H3.
What are the key properties of 2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile?
2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile has a molecular weight of 369.33 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2,2-dimethyl-1H-quinolin-4-yl)-2-[trimethyl(oxo)-λ6-sulfanyl]acetonitrile is sourced from PubChem (CID 175312053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).