2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one

C12H16OS — CID 71404653

IUPAC2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one
SMILESCC(=CC(=O)C(C)(C)C)c1cccs1
InChIInChI=1S/C12H16OS/c1-9(10-6-5-7-14-10)8-11(13)12(2,3)4/h5-8H,1-4H3
InChIKeyXVDIHPRNDXBSBY-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.77
Rot. Bonds2

About 2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one

2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one (PubChem CID 71404653) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one
PubChem CID71404653
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one
SMILESCC(=CC(=O)C(C)(C)C)c1cccs1
InChIInChI=1S/C12H16OS/c1-9(10-6-5-7-14-10)8-11(13)12(2,3)4/h5-8H,1-4H3
InChIKeyXVDIHPRNDXBSBY-UHFFFAOYSA-N
XLogP3.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.77
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

(Z)-2-thiophen-2-ylprop-1-en-1-amine
CID 89332768
(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one
CID 154635046
(Z)-3-thiophen-2-ylbut-2-enal
CID 87836087
(Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one
CID 12007120
2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one
CID 131801030
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780
4-oxo-3-thiophen-2-ylpent-2-enal
CID 174361029
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
CID 14044638
N-[(Z)-3,3-dimethylbutan-2-ylideneamino]thiophene-2-carboxamide
CID 5391936
3-thiophen-2-ylpent-2-enoic acid
CID 61333342
tert-butyl 2-thiophen-2-ylpent-2-en-4-ynoate
CID 175217285

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one?
The IUPAC name of 2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one (CID 71404653) is 2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one.
What is the SMILES notation for 2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one?
The canonical SMILES for 2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one is CC(=CC(=O)C(C)(C)C)c1cccs1.
What is the InChIKey of 2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one?
The InChIKey is XVDIHPRNDXBSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-9(10-6-5-7-14-10)8-11(13)12(2,3)4/h5-8H,1-4H3.
What are the key properties of 2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one?
2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one has a molecular weight of 208.33 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one is sourced from PubChem (CID 71404653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).