2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile

C16H21NO2S — CID 65495316

IUPAC2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC2(CC#N)CC2)cc1
InChIInChI=1S/C16H21NO2S/c1-15(2,3)13-4-6-14(7-5-13)20(18,19)12-16(8-9-16)10-11-17/h4-7H,8-10,12H2,1-3H3
InChIKeyTVAICROEJZBURW-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.45
Rot. Bonds4

About 2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile

2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile (PubChem CID 65495316) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
PubChem CID65495316
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC2(CC#N)CC2)cc1
InChIInChI=1S/C16H21NO2S/c1-15(2,3)13-4-6-14(7-5-13)20(18,19)12-16(8-9-16)10-11-17/h4-7H,8-10,12H2,1-3H3
InChIKeyTVAICROEJZBURW-UHFFFAOYSA-N
XLogP3.45
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile (CID 65495316) is 2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile is CC(C)(C)c1ccc(S(=O)(=O)CC2(CC#N)CC2)cc1.
What is the InChIKey of 2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
The InChIKey is TVAICROEJZBURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-15(2,3)13-4-6-14(7-5-13)20(18,19)12-16(8-9-16)10-11-17/h4-7H,8-10,12H2,1-3H3.
What are the key properties of 2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile?
2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile has a molecular weight of 291.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-tert-butylphenyl)sulfonylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65495316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).