4-(furan-2-yl)-1-(thian-4-yl)butan-2-one

C13H18O2S — CID 83136556

IUPAC4-(furan-2-yl)-1-(thian-4-yl)butan-2-one
SMILESO=C(CCc1ccco1)CC1CCSCC1
InChIInChI=1S/C13H18O2S/c14-12(3-4-13-2-1-7-15-13)10-11-5-8-16-9-6-11/h1-2,7,11H,3-6,8-10H2
InChIKeyBDYUMXVNXUIMMI-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.31
Rot. Bonds5

About 4-(furan-2-yl)-1-(thian-4-yl)butan-2-one

4-(furan-2-yl)-1-(thian-4-yl)butan-2-one (PubChem CID 83136556) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-(furan-2-yl)-1-(thian-4-yl)butan-2-one.

Molecular Properties

Compound Name4-(furan-2-yl)-1-(thian-4-yl)butan-2-one
PubChem CID83136556
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-(furan-2-yl)-1-(thian-4-yl)butan-2-one
SMILESO=C(CCc1ccco1)CC1CCSCC1
InChIInChI=1S/C13H18O2S/c14-12(3-4-13-2-1-7-15-13)10-11-5-8-16-9-6-11/h1-2,7,11H,3-6,8-10H2
InChIKeyBDYUMXVNXUIMMI-UHFFFAOYSA-N
XLogP3.31
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 83137106
1-(furan-2-yl)-5-methylhexan-3-one
CID 15073810
1-(furan-2-yl)hept-6-yn-3-one
CID 105100759
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(furan-2-yl)propan-1-one
CID 61236291
2-[4-[3-(furan-2-yl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66443081
4-(furan-2-yl)-1-thiophen-3-ylbutan-2-one
CID 61053856
N-ethyl-3-(furan-2-yl)propanamide
CID 60690706
N-(3-aminocyclobutyl)-3-(furan-2-yl)propanamide
CID 43594940
4-(furan-2-yl)-1-(4-iodophenyl)butan-2-one
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2-[1-[3-(furan-2-yl)propanoyl]piperidin-3-yl]acetic acid
CID 62689381

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-1-(thian-4-yl)butan-2-one?
The IUPAC name of 4-(furan-2-yl)-1-(thian-4-yl)butan-2-one (CID 83136556) is 4-(furan-2-yl)-1-(thian-4-yl)butan-2-one.
What is the SMILES notation for 4-(furan-2-yl)-1-(thian-4-yl)butan-2-one?
The canonical SMILES for 4-(furan-2-yl)-1-(thian-4-yl)butan-2-one is O=C(CCc1ccco1)CC1CCSCC1.
What is the InChIKey of 4-(furan-2-yl)-1-(thian-4-yl)butan-2-one?
The InChIKey is BDYUMXVNXUIMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c14-12(3-4-13-2-1-7-15-13)10-11-5-8-16-9-6-11/h1-2,7,11H,3-6,8-10H2.
What are the key properties of 4-(furan-2-yl)-1-(thian-4-yl)butan-2-one?
4-(furan-2-yl)-1-(thian-4-yl)butan-2-one has a molecular weight of 238.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-1-(thian-4-yl)butan-2-one is sourced from PubChem (CID 83136556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).