2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one

C20H28O2S — CID 10854056

IUPAC2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one
SMILESCC(C)c1cc(C(C)C)c([S@](=O)C2=CCCC2=O)c(C(C)C)c1
InChIInChI=1S/C20H28O2S/c1-12(2)15-10-16(13(3)4)20(17(11-15)14(5)6)23(22)19-9-7-8-18(19)21/h9-14H,7-8H2,1-6H3/t23-/m1/s1
InChIKeyFFRBRTAAXNCOMR-HSZRJFAPSA-N
MW332.51 g/mol
LogP5.41
Rot. Bonds5

About 2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one

2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one (PubChem CID 10854056) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is 2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one
PubChem CID10854056
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Name2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one
SMILESCC(C)c1cc(C(C)C)c([S@](=O)C2=CCCC2=O)c(C(C)C)c1
InChIInChI=1S/C20H28O2S/c1-12(2)15-10-16(13(3)4)20(17(11-15)14(5)6)23(22)19-9-7-8-18(19)21/h9-14H,7-8H2,1-6H3/t23-/m1/s1
InChIKeyFFRBRTAAXNCOMR-HSZRJFAPSA-N
XLogP5.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one?
The IUPAC name of 2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one (CID 10854056) is 2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one is CC(C)c1cc(C(C)C)c([S@](=O)C2=CCCC2=O)c(C(C)C)c1.
What is the InChIKey of 2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one?
The InChIKey is FFRBRTAAXNCOMR-HSZRJFAPSA-N. The full InChI is InChI=1S/C20H28O2S/c1-12(2)15-10-16(13(3)4)20(17(11-15)14(5)6)23(22)19-9-7-8-18(19)21/h9-14H,7-8H2,1-6H3/t23-/m1/s1.
What are the key properties of 2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one?
2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one has a molecular weight of 332.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopent-2-en-1-one is sourced from PubChem (CID 10854056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).