1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one

C10H16O3S — CID 86057018

IUPAC1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one
SMILESCCCC1=C(C(=O)CC)CS(=O)(=O)C1
InChIInChI=1S/C10H16O3S/c1-3-5-8-6-14(12,13)7-9(8)10(11)4-2/h3-7H2,1-2H3
InChIKeyNEPBBWFMWDRKDU-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.49
Rot. Bonds4

About 1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one

1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one (PubChem CID 86057018) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one
PubChem CID86057018
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one
SMILESCCCC1=C(C(=O)CC)CS(=O)(=O)C1
InChIInChI=1S/C10H16O3S/c1-3-5-8-6-14(12,13)7-9(8)10(11)4-2/h3-7H2,1-2H3
InChIKeyNEPBBWFMWDRKDU-UHFFFAOYSA-N
XLogP1.49
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-Dimethyl-2-methylidene-1,1-dioxothiophen-3-one
CID 20614820
1-(3,4,7-Trimethyl-1,1-dioxo-2,7a-dihydro-1-benzothiophen-5-yl)ethanone
CID 23450684
3,5-Dimethyl-7,7-dioxo-7lambda6-thiabicyclo[2.2.1]hepta-3,5-dien-2-one
CID 70450456
4-Ethyl-1,1-dioxo-5-pent-2-en-3-ylthiophen-3-one
CID 123520612
1-Ethyl-5-methyl-1-oxo-4-propylthiophen-3-one
CID 123638687
1-(3-Ethenyl-2-ethyl-4-methylsulfonylcyclopenta-1,3-dien-1-yl)ethanone
CID 144612212
2-Ethylsulfonylbut-2-ene;4-methylhex-4-en-3-one
CID 160986291
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-2-methylprop-2-en-1-one
CID 166059410
S-(1,1-dioxo-4-propanoyl-2,5-dihydrothiophen-3-yl) ethanethioate
CID 11010316
1-(4-Chloro-1,1-dioxo-2,5-dihydrothiophen-3-yl)propan-1-one
CID 11745864
1-(3-methyl-1,1-dioxo-2H-thiet-4-yl)ethanone
CID 45086190
4-[(2-Ethenylidene-3-oxopentyl)sulfonylmethyl]hexa-4,5-dien-3-one
CID 101789538

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one?
The IUPAC name of 1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one (CID 86057018) is 1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one?
The canonical SMILES for 1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one is CCCC1=C(C(=O)CC)CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one?
The InChIKey is NEPBBWFMWDRKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-3-5-8-6-14(12,13)7-9(8)10(11)4-2/h3-7H2,1-2H3.
What are the key properties of 1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one?
1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one has a molecular weight of 216.30 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-4-propyl-2,5-dihydrothiophen-3-yl)propan-1-one is sourced from PubChem (CID 86057018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).