2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone

C9H12O4S — CID 79682024

IUPAC2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone
SMILESO=C(CSCC(O)CO)c1ccco1
InChIInChI=1S/C9H12O4S/c10-4-7(11)5-14-6-8(12)9-2-1-3-13-9/h1-3,7,10-11H,4-6H2
InChIKeyKDWHHFHFPWVJMM-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.55
Rot. Bonds6

About 2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone

2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone (PubChem CID 79682024) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone
PubChem CID79682024
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone
SMILESO=C(CSCC(O)CO)c1ccco1
InChIInChI=1S/C9H12O4S/c10-4-7(11)5-14-6-8(12)9-2-1-3-13-9/h1-3,7,10-11H,4-6H2
InChIKeyKDWHHFHFPWVJMM-UHFFFAOYSA-N
XLogP0.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-N-(furan-2-ylmethyl)acetamide
CID 79683092
1-(furan-2-yl)-2-(2-methylsulfonylethylsulfanyl)ethanone
CID 63659050
1-(furan-2-yl)-2-(2-methylphenyl)sulfanylethanone
CID 60892791
furan-2-carboxylic acid;gold
CID 174701575
1-(3-bromophenyl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79670715
1,4-bis(furan-2-yl)-2,3-dihydroxybutane-1,4-dione
CID 121014452
(2R,3R,4R,5R)-1-(furan-2-yl)-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175779096
1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 62875308
1-(furan-2-yl)-6-hydroxyhexan-1-one
CID 58637371
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;silver
CID 87285311
ethane;1-(furan-2-yl)butane-1,3-dione
CID 145463409

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone?
The IUPAC name of 2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone (CID 79682024) is 2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone is O=C(CSCC(O)CO)c1ccco1.
What is the InChIKey of 2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone?
The InChIKey is KDWHHFHFPWVJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c10-4-7(11)5-14-6-8(12)9-2-1-3-13-9/h1-3,7,10-11H,4-6H2.
What are the key properties of 2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone?
2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone has a molecular weight of 216.26 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylsulfanyl)-1-(furan-2-yl)ethanone is sourced from PubChem (CID 79682024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).