3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one

C20H30O2S — CID 85241413

IUPAC3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one
SMILESCC=C(C(C)=O)S(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C20H30O2S/c1-9-19(15(8)21)23(22)20-17(13(4)5)10-16(12(2)3)11-18(20)14(6)7/h9-14H,1-8H3
InChIKeyPVYVSXDGIXVFHP-UHFFFAOYSA-N
MW334.53 g/mol
LogP5.66
Rot. Bonds6

About 3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one

3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one (PubChem CID 85241413) has the molecular formula C20H30O2S and a molecular weight of 334.53 g/mol. Its IUPAC name is 3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one.

Molecular Properties

Compound Name3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one
PubChem CID85241413
Molecular FormulaC20H30O2S
Molecular Weight334.53 g/mol
Exact Mass334.20
IUPAC Name3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one
SMILESCC=C(C(C)=O)S(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C20H30O2S/c1-9-19(15(8)21)23(22)20-17(13(4)5)10-16(12(2)3)11-18(20)14(6)7/h9-14H,1-8H3
InChIKeyPVYVSXDGIXVFHP-UHFFFAOYSA-N
XLogP5.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

lithium 2,4,6-tri(propan-2-yl)benzenesulfinate
CID 23661810
1,1-bis[2,4,6-tri(propan-2-yl)phenyl]propan-2-one
CID 100949370
(NE,R)-N-benzylidene-2,4,6-tri(propan-2-yl)benzenesulfinamide
CID 46177609
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate
CID 11383137
CID 101233862
CID 101233862
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol
CID 145144506
2-hydroxy-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]butane-1,3-dione
CID 10687054
S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 101154775
2-[(S)-[4-methyl-2-[[5-methyl-2-[(S)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]phenyl]diselanyl]phenyl]sulfinyl]-1,3,5-tri(propan-2-yl)benzene
CID 46900509
2-methyl-5-[(R)-[2,4,6-tri(propan-2-yl)phenyl]sulfinyl]cyclopentan-1-one
CID 10545694

Frequently Asked Questions

What is the IUPAC name of 3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one?
The IUPAC name of 3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one (CID 85241413) is 3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one.
What is the SMILES notation for 3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one?
The canonical SMILES for 3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one is CC=C(C(C)=O)S(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one?
The InChIKey is PVYVSXDGIXVFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2S/c1-9-19(15(8)21)23(22)20-17(13(4)5)10-16(12(2)3)11-18(20)14(6)7/h9-14H,1-8H3.
What are the key properties of 3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one?
3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one has a molecular weight of 334.53 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,6-tri(propan-2-yl)phenyl]sulfinylpent-3-en-2-one is sourced from PubChem (CID 85241413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).