(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one

C11H13ClOS — CID 154635046

IUPAC(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one
SMILESCC(C)(C)/C(Cl)=C/C(=O)c1cccs1
InChIInChI=1S/C11H13ClOS/c1-11(2,3)10(12)7-8(13)9-5-4-6-14-9/h4-7H,1-3H3/b10-7-
InChIKeyQGUNRPLLHWXDAM-YFHOEESVSA-N
MW228.74 g/mol
LogP4.10
Rot. Bonds2

About (Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one

(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one (PubChem CID 154635046) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is (Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one
PubChem CID154635046
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one
SMILESCC(C)(C)/C(Cl)=C/C(=O)c1cccs1
InChIInChI=1S/C11H13ClOS/c1-11(2,3)10(12)7-8(13)9-5-4-6-14-9/h4-7H,1-3H3/b10-7-
InChIKeyQGUNRPLLHWXDAM-YFHOEESVSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 54.10
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)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
2,2-dimethyl-5-thiophen-2-ylhex-4-en-3-one
CID 71404653
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
(E)-1-thiophen-2-ylbut-2-en-1-one
CID 5385859
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
N,N,N',N'-tetramethylethane-1,2-diamine;bis((E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one);zinc
CID 172913454
N,N,N',N'-tetramethylethane-1,2-diamine;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;(E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;zinc
CID 178186212
(Z)-1,1,1-trichloro-4-methoxy-4-thiophen-2-ylbut-3-en-2-one
CID 12007120
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
methyl (E)-4-oxo-4-thiophen-2-ylbut-2-enoate
CID 12533385
europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium
CID 161209792

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one?
The IUPAC name of (Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one (CID 154635046) is (Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one.
What is the SMILES notation for (Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one?
The canonical SMILES for (Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one is CC(C)(C)/C(Cl)=C/C(=O)c1cccs1.
What is the InChIKey of (Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one?
The InChIKey is QGUNRPLLHWXDAM-YFHOEESVSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-11(2,3)10(12)7-8(13)9-5-4-6-14-9/h4-7H,1-3H3/b10-7-.
What are the key properties of (Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one?
(Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one has a molecular weight of 228.74 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-4,4-dimethyl-1-thiophen-2-ylpent-2-en-1-one is sourced from PubChem (CID 154635046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).