4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile

C12H15ClN2OS — CID 102670782

IUPAC4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile
SMILESCC(C)(N)CS(=O)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2OS/c1-12(2,15)8-17(16)7-10-4-3-9(6-14)5-11(10)13/h3-5H,7-8,15H2,1-2H3
InChIKeyCPFREKMNUNRSBS-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.20
Rot. Bonds4

About 4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile

4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile (PubChem CID 102670782) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is 4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile
PubChem CID102670782
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile
SMILESCC(C)(N)CS(=O)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2OS/c1-12(2,15)8-17(16)7-10-4-3-9(6-14)5-11(10)13/h3-5H,7-8,15H2,1-2H3
InChIKeyCPFREKMNUNRSBS-UHFFFAOYSA-N
XLogP2.20
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile (CID 102670782) is 4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile is CC(C)(N)CS(=O)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile?
The InChIKey is CPFREKMNUNRSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-12(2,15)8-17(16)7-10-4-3-9(6-14)5-11(10)13/h3-5H,7-8,15H2,1-2H3.
What are the key properties of 4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile?
4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile has a molecular weight of 270.79 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-methylpropyl)sulfinylmethyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102670782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).