7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium

C8H15O3SY- — CID 158989536

IUPAC7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium
SMILESCC(=O)CC(CC[CH-]O)SCO.[Y]
InChIInChI=1S/C8H15O3S.Y/c1-7(11)5-8(12-6-10)3-2-4-9;/h4,8-10H,2-3,5-6H2,1H3;/q-1;
InChIKeyKQRYVVPKFUTDAY-UHFFFAOYSA-N
MW280.18 g/mol
LogP1.33
Rot. Bonds7

About 7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium

7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium (PubChem CID 158989536) has the molecular formula C8H15O3SY- and a molecular weight of 280.18 g/mol. Its IUPAC name is 7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium.

Molecular Properties

Compound Name7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium
PubChem CID158989536
Molecular FormulaC8H15O3SY-
Molecular Weight280.18 g/mol
Exact Mass279.98
IUPAC Name7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium
SMILESCC(=O)CC(CC[CH-]O)SCO.[Y]
InChIInChI=1S/C8H15O3S.Y/c1-7(11)5-8(12-6-10)3-2-4-9;/h4,8-10H,2-3,5-6H2,1H3;/q-1;
InChIKeyKQRYVVPKFUTDAY-UHFFFAOYSA-N
XLogP1.33
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one
CID 158115813
S-[(4R)-2-oxooctan-4-yl] ethanethioate
CID 177496726
4-methylsulfanylhexan-2-one
CID 87313062
4-hydroxybutan-2-one;yttrium
CID 58761109
bis(hexane);4-pentylheptane-2,6-dione
CID 87439335
4-propyloctan-2-one
CID 15632958
4-bromononan-2-one
CID 86211202
4-aminooctane-2,7-dione
CID 89306348
bis(1-hydroxypropan-2-one);4-methylpentan-2-one
CID 88828646
(5S,6R,7R)-4,5,6,7,8,9-hexahydroxynonan-2-one
CID 163728512
2-(2-oxopropyl)heptanal
CID 10442122
3-(2-carboxyethylsulfanyl)hexadecanoic acid
CID 87389625

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium?
The IUPAC name of 7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium (CID 158989536) is 7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium.
What is the SMILES notation for 7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium?
The canonical SMILES for 7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium is CC(=O)CC(CC[CH-]O)SCO.[Y].
What is the InChIKey of 7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium?
The InChIKey is KQRYVVPKFUTDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O3S.Y/c1-7(11)5-8(12-6-10)3-2-4-9;/h4,8-10H,2-3,5-6H2,1H3;/q-1;.
What are the key properties of 7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium?
7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium has a molecular weight of 280.18 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium is sourced from PubChem (CID 158989536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).