1-cyclopentylsulfanyl-3-propoxypropan-2-one

C11H20O2S — CID 79566616

IUPAC1-cyclopentylsulfanyl-3-propoxypropan-2-one
SMILESCCCOCC(=O)CSC1CCCC1
InChIInChI=1S/C11H20O2S/c1-2-7-13-8-10(12)9-14-11-5-3-4-6-11/h11H,2-9H2,1H3
InChIKeyKRXKUJATWMMMLS-UHFFFAOYSA-N
MW216.35 g/mol
LogP2.66
Rot. Bonds7

About 1-cyclopentylsulfanyl-3-propoxypropan-2-one

1-cyclopentylsulfanyl-3-propoxypropan-2-one (PubChem CID 79566616) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-cyclopentylsulfanyl-3-propoxypropan-2-one.

Molecular Properties

Compound Name1-cyclopentylsulfanyl-3-propoxypropan-2-one
PubChem CID79566616
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name1-cyclopentylsulfanyl-3-propoxypropan-2-one
SMILESCCCOCC(=O)CSC1CCCC1
InChIInChI=1S/C11H20O2S/c1-2-7-13-8-10(12)9-14-11-5-3-4-6-11/h11H,2-9H2,1H3
InChIKeyKRXKUJATWMMMLS-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentylsulfanylpentan-2-one
CID 63115613
1-(cyclopentylamino)-3-propoxypropan-2-one
CID 116559105
1-cyclopentylsulfanyl-4-methylpent-4-en-2-one
CID 79179966
diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate
CID 65140737
1-amino-3-propoxypropan-2-one
CID 116548438
1-[1-(2-propoxyacetyl)pyrrolidin-2-yl]propan-2-one
CID 107939106
1-cyclopentylsulfanyl-6-methylheptan-2-one
CID 83158089
1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one
CID 79566888
2-[1-(2-propoxyacetyl)piperidin-4-yl]acetic acid
CID 103790225
(1-cyclopentylsulfanyl-3-propoxypropan-2-yl)hydrazine
CID 105227374
1-cyclohexylsulfanyl-N-methyl-3-propoxypropan-2-amine
CID 79575231
propylsulfanylcyclopentane
CID 534899

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylsulfanyl-3-propoxypropan-2-one?
The IUPAC name of 1-cyclopentylsulfanyl-3-propoxypropan-2-one (CID 79566616) is 1-cyclopentylsulfanyl-3-propoxypropan-2-one.
What is the SMILES notation for 1-cyclopentylsulfanyl-3-propoxypropan-2-one?
The canonical SMILES for 1-cyclopentylsulfanyl-3-propoxypropan-2-one is CCCOCC(=O)CSC1CCCC1.
What is the InChIKey of 1-cyclopentylsulfanyl-3-propoxypropan-2-one?
The InChIKey is KRXKUJATWMMMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-7-13-8-10(12)9-14-11-5-3-4-6-11/h11H,2-9H2,1H3.
What are the key properties of 1-cyclopentylsulfanyl-3-propoxypropan-2-one?
1-cyclopentylsulfanyl-3-propoxypropan-2-one has a molecular weight of 216.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylsulfanyl-3-propoxypropan-2-one is sourced from PubChem (CID 79566616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).