2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile

C12H14ClNS — CID 151204585

IUPAC2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile
SMILESCC(C)(C)SC(C#N)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNS/c1-12(2,3)15-11(8-14)9-5-4-6-10(13)7-9/h4-7,11H,1-3H3
InChIKeyNIZYJIIREHFFQQ-UHFFFAOYSA-N
MW239.77 g/mol
LogP4.44
Rot. Bonds2

About 2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile

2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile (PubChem CID 151204585) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile
PubChem CID151204585
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile
SMILESCC(C)(C)SC(C#N)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClNS/c1-12(2,3)15-11(8-14)9-5-4-6-10(13)7-9/h4-7,11H,1-3H3
InChIKeyNIZYJIIREHFFQQ-UHFFFAOYSA-N
XLogP4.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile?
The IUPAC name of 2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile (CID 151204585) is 2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile?
The canonical SMILES for 2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile is CC(C)(C)SC(C#N)c1cccc(Cl)c1.
What is the InChIKey of 2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile?
The InChIKey is NIZYJIIREHFFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-12(2,3)15-11(8-14)9-5-4-6-10(13)7-9/h4-7,11H,1-3H3.
What are the key properties of 2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile?
2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile has a molecular weight of 239.77 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-2-(3-chlorophenyl)acetonitrile is sourced from PubChem (CID 151204585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).