2-(2-butan-2-ylsulfonylethoxy)benzonitrile

C13H17NO3S — CID 64691004

IUPAC2-(2-butan-2-ylsulfonylethoxy)benzonitrile
SMILESCCC(C)S(=O)(=O)CCOc1ccccc1C#N
InChIInChI=1S/C13H17NO3S/c1-3-11(2)18(15,16)9-8-17-13-7-5-4-6-12(13)10-14/h4-7,11H,3,8-9H2,1-2H3
InChIKeyMYYIALLGYWALPC-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.15
Rot. Bonds6

About 2-(2-butan-2-ylsulfonylethoxy)benzonitrile

2-(2-butan-2-ylsulfonylethoxy)benzonitrile (PubChem CID 64691004) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(2-butan-2-ylsulfonylethoxy)benzonitrile.

Molecular Properties

Compound Name2-(2-butan-2-ylsulfonylethoxy)benzonitrile
PubChem CID64691004
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(2-butan-2-ylsulfonylethoxy)benzonitrile
SMILESCCC(C)S(=O)(=O)CCOc1ccccc1C#N
InChIInChI=1S/C13H17NO3S/c1-3-11(2)18(15,16)9-8-17-13-7-5-4-6-12(13)10-14/h4-7,11H,3,8-9H2,1-2H3
InChIKeyMYYIALLGYWALPC-UHFFFAOYSA-N
XLogP2.15
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(butan-2-ylsulfonylmethyl)benzonitrile
CID 64691415
2-[2-[ethyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288965
3-[2-(2-propan-2-ylsulfonylethoxy)phenyl]prop-2-yn-1-ol
CID 106728135
2-[4-(2-butan-2-ylsulfonylethoxy)phenyl]acetonitrile
CID 64692433
2-[(2-cyanophenoxy)methyl]butane-1-sulfonamide
CID 64999832
methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate
CID 64692649
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 61222956
2-[2-(2-methylpentoxy)ethoxy]benzonitrile
CID 103283780
2-(2-methylpentoxy)benzonitrile
CID 62265352
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686

Frequently Asked Questions

What is the IUPAC name of 2-(2-butan-2-ylsulfonylethoxy)benzonitrile?
The IUPAC name of 2-(2-butan-2-ylsulfonylethoxy)benzonitrile (CID 64691004) is 2-(2-butan-2-ylsulfonylethoxy)benzonitrile.
What is the SMILES notation for 2-(2-butan-2-ylsulfonylethoxy)benzonitrile?
The canonical SMILES for 2-(2-butan-2-ylsulfonylethoxy)benzonitrile is CCC(C)S(=O)(=O)CCOc1ccccc1C#N.
What is the InChIKey of 2-(2-butan-2-ylsulfonylethoxy)benzonitrile?
The InChIKey is MYYIALLGYWALPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-11(2)18(15,16)9-8-17-13-7-5-4-6-12(13)10-14/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of 2-(2-butan-2-ylsulfonylethoxy)benzonitrile?
2-(2-butan-2-ylsulfonylethoxy)benzonitrile has a molecular weight of 267.35 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butan-2-ylsulfonylethoxy)benzonitrile is sourced from PubChem (CID 64691004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).