1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one

C13H22O2S — CID 103556880

IUPAC1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one
SMILESCOC1(CC(=O)CC2CCSCC2)CCC1
InChIInChI=1S/C13H22O2S/c1-15-13(5-2-6-13)10-12(14)9-11-3-7-16-8-4-11/h11H,2-10H2,1H3
InChIKeyWKTXWYKZZMSFIJ-UHFFFAOYSA-N
MW242.38 g/mol
LogP3.05
Rot. Bonds5

About 1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one

1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one (PubChem CID 103556880) has the molecular formula C13H22O2S and a molecular weight of 242.38 g/mol. Its IUPAC name is 1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one
PubChem CID103556880
Molecular FormulaC13H22O2S
Molecular Weight242.38 g/mol
Exact Mass242.13
IUPAC Name1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one
SMILESCOC1(CC(=O)CC2CCSCC2)CCC1
InChIInChI=1S/C13H22O2S/c1-15-13(5-2-6-13)10-12(14)9-11-3-7-16-8-4-11/h11H,2-10H2,1H3
InChIKeyWKTXWYKZZMSFIJ-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-(thian-4-yl)propan-2-one
CID 83137106
N-[(1-methoxycyclobutyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166780
1-cyclobutyl-2-(1-methoxycyclobutyl)ethanone
CID 103558973
1-cyclohexyl-2-(1-methoxycyclobutyl)ethanone
CID 103558733
1-(1-methoxycyclobutyl)-5-methylhex-5-en-2-one
CID 103558952
4-methyl-1-(thian-4-yl)pent-4-en-2-one
CID 105112648
1-(2,2-dimethylcyclopentyl)-2-(thian-4-yl)ethanone
CID 107179389
1-(3-aminopyrrolidin-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103557253
1-(4-methylphenyl)-3-(thian-4-yl)propan-2-one
CID 105078864
1-(3,5-dimethylphenyl)-3-(thian-4-yl)propan-2-one
CID 105081386
1-(3,5-dimethylphenyl)-3-(1-methoxycyclobutyl)propan-2-one
CID 103558744
2-(1-methoxycyclobutyl)acetohydrazide
CID 103555801

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one?
The IUPAC name of 1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one (CID 103556880) is 1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one.
What is the SMILES notation for 1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one?
The canonical SMILES for 1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one is COC1(CC(=O)CC2CCSCC2)CCC1.
What is the InChIKey of 1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one?
The InChIKey is WKTXWYKZZMSFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S/c1-15-13(5-2-6-13)10-12(14)9-11-3-7-16-8-4-11/h11H,2-10H2,1H3.
What are the key properties of 1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one?
1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one has a molecular weight of 242.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxycyclobutyl)-3-(thian-4-yl)propan-2-one is sourced from PubChem (CID 103556880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).