(E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one

C12H22OS — CID 58263821

IUPAC(E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)CS/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C12H22OS/c1-11(2,3)9-14-8-7-10(13)12(4,5)6/h7-8H,9H2,1-6H3/b8-7+
InChIKeyWKMDAFRFTYVNST-BQYQJAHWSA-N
MW214.37 g/mol
LogP3.89
Rot. Bonds3

About (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one

(E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one (PubChem CID 58263821) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one
PubChem CID58263821
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name(E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)CS/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C12H22OS/c1-11(2,3)9-14-8-7-10(13)12(4,5)6/h7-8H,9H2,1-6H3/b8-7+
InChIKeyWKMDAFRFTYVNST-BQYQJAHWSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Dimethylthiophen-3(2H)-one
CID 13284326
4-Methyl-1-(4-methyl-3-oxo-pent-1-enylsulfanyl)-pent-1-en-3-one
CID 5473097
5-(Methylsulfanyl)pent-1-en-3-one
CID 12751300
(1E)-1-[4-(2,2-dimethylpropanoyl)-1,3-dithiol-2-ylidene]-3,3-dimethylbutan-2-one
CID 134988049
2-Tert-butylthiophen-3-one
CID 23261688
1-(2,2-Dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one
CID 76749638
S-methyl 3-methylsulfanylpropanethioate;pent-1-en-3-one
CID 87726736
(E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylhept-1-en-3-one
CID 134197415
S-[(E)-4,4-dimethylpent-1-enyl] 2,2-dimethylpropanethioate
CID 135275198
S-(3-oxopent-4-enyl) 2,2-dimethylpropanethioate
CID 139751759
S-(3-oxopent-4-enyl) 3-methylbutanethioate
CID 139751791
S-(2,2-dimethyl-3-oxopent-4-enyl) ethanethioate
CID 139751801

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one (CID 58263821) is (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one is CC(C)(C)CS/C=C/C(=O)C(C)(C)C.
What is the InChIKey of (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one?
The InChIKey is WKMDAFRFTYVNST-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2,3)9-14-8-7-10(13)12(4,5)6/h7-8H,9H2,1-6H3/b8-7+.
What are the key properties of (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one?
(E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one has a molecular weight of 214.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 58263821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).