1-thiophen-2-ylhexane-2,4-dione

C10H12O2S — CID 86201838

IUPAC1-thiophen-2-ylhexane-2,4-dione
SMILESCCC(=O)CC(=O)Cc1cccs1
InChIInChI=1S/C10H12O2S/c1-2-8(11)6-9(12)7-10-4-3-5-13-10/h3-5H,2,6-7H2,1H3
InChIKeyNRJBZXWZOFEQLM-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.23
Rot. Bonds5

About 1-thiophen-2-ylhexane-2,4-dione

1-thiophen-2-ylhexane-2,4-dione (PubChem CID 86201838) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-thiophen-2-ylhexane-2,4-dione.

Molecular Properties

Compound Name1-thiophen-2-ylhexane-2,4-dione
PubChem CID86201838
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name1-thiophen-2-ylhexane-2,4-dione
SMILESCCC(=O)CC(=O)Cc1cccs1
InChIInChI=1S/C10H12O2S/c1-2-8(11)6-9(12)7-10-4-3-5-13-10/h3-5H,2,6-7H2,1H3
InChIKeyNRJBZXWZOFEQLM-UHFFFAOYSA-N
XLogP2.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-thiophen-2-ylpentane-2,4-dione
CID 154402079
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
cyclopentane;1-thiophen-2-ylbutan-2-one;trifluoromethanesulfonic acid
CID 175235055
1-methylsulfonyl-3-thiophen-2-ylpropan-2-one
CID 62622490
(Z)-3-ethyl-1-thiophen-2-ylpent-3-en-2-one
CID 103447426
2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
4-(dimethylamino)-1-thiophen-2-ylbutan-2-one;hydrochloride
CID 19830109
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one
CID 115001827
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CID 62502351

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylhexane-2,4-dione?
The IUPAC name of 1-thiophen-2-ylhexane-2,4-dione (CID 86201838) is 1-thiophen-2-ylhexane-2,4-dione.
What is the SMILES notation for 1-thiophen-2-ylhexane-2,4-dione?
The canonical SMILES for 1-thiophen-2-ylhexane-2,4-dione is CCC(=O)CC(=O)Cc1cccs1.
What is the InChIKey of 1-thiophen-2-ylhexane-2,4-dione?
The InChIKey is NRJBZXWZOFEQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-2-8(11)6-9(12)7-10-4-3-5-13-10/h3-5H,2,6-7H2,1H3.
What are the key properties of 1-thiophen-2-ylhexane-2,4-dione?
1-thiophen-2-ylhexane-2,4-dione has a molecular weight of 196.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylhexane-2,4-dione is sourced from PubChem (CID 86201838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).