1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one

C14H26O3S — CID 114963771

IUPAC1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H26O3S/c1-3-5-8-12(4-2)11-13(15)14-9-6-7-10-18(14,16)17/h12,14H,3-11H2,1-2H3
InChIKeyROVXWPGUDKMSPE-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.13
Rot. Bonds7

About 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one

1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one (PubChem CID 114963771) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one
PubChem CID114963771
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one
SMILESCCCCC(CC)CC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H26O3S/c1-3-5-8-12(4-2)11-13(15)14-9-6-7-10-18(14,16)17/h12,14H,3-11H2,1-2H3
InChIKeyROVXWPGUDKMSPE-UHFFFAOYSA-N
XLogP3.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-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

1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-amine
CID 115806090
3-ethyl-1-(3-tricyclo[3.2.1.02,4]octanyl)heptan-1-one
CID 114097291
3-ethyl-1-[2-(2-methoxyethyl)cyclohexyl]heptan-1-one
CID 66919623
2-cyclopropyl-5-ethylnonan-3-one
CID 114963721
3-ethyl-1-(1-pyrrolidin-1-ylcyclopentyl)heptan-1-one
CID 79058691
4-ethyl-1-(2-hydroxycyclohexyl)octan-1-one
CID 143081263
3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
CID 104517569
1-(1,4-dioxan-2-yl)-3-ethylheptan-1-one
CID 65351055
2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid
CID 104517504
1-[2-(aminomethyl)piperidin-1-yl]-3-ethylheptan-1-one
CID 119467507
zinc bis(3-ethylheptanoate)
CID 159696376
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one (CID 114963771) is 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one is CCCCC(CC)CC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one?
The InChIKey is ROVXWPGUDKMSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-3-5-8-12(4-2)11-13(15)14-9-6-7-10-18(14,16)17/h12,14H,3-11H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one?
1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one has a molecular weight of 274.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-3-ethylheptan-1-one is sourced from PubChem (CID 114963771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).