4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile

C12H14FNO2S — CID 64691816

IUPAC4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
SMILESCCC(C)S(=O)(=O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H14FNO2S/c1-3-9(2)17(15,16)8-11-5-4-10(7-14)6-12(11)13/h4-6,9H,3,8H2,1-2H3
InChIKeyKOSPBRFCLPEOFB-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.41
Rot. Bonds4

About 4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile

4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile (PubChem CID 64691816) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
PubChem CID64691816
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile
SMILESCCC(C)S(=O)(=O)Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H14FNO2S/c1-3-9(2)17(15,16)8-11-5-4-10(7-14)6-12(11)13/h4-6,9H,3,8H2,1-2H3
InChIKeyKOSPBRFCLPEOFB-UHFFFAOYSA-N
XLogP2.41
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile (CID 64691816) is 4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile is CCC(C)S(=O)(=O)Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile?
The InChIKey is KOSPBRFCLPEOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-3-9(2)17(15,16)8-11-5-4-10(7-14)6-12(11)13/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile?
4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile has a molecular weight of 255.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylsulfonylmethyl)-3-fluorobenzonitrile is sourced from PubChem (CID 64691816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).