7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one

C8H16O3S — CID 158115813

IUPAC7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one
SMILESCC(=O)CCC(CCO)SCO
InChIInChI=1S/C8H16O3S/c1-7(11)2-3-8(4-5-9)12-6-10/h8-10H,2-6H2,1H3
InChIKeyCGHIFJOALQFSQP-UHFFFAOYSA-N
MW192.28 g/mol
LogP0.79
Rot. Bonds7

About 7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one

7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one (PubChem CID 158115813) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one.

Molecular Properties

Compound Name7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one
PubChem CID158115813
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one
SMILESCC(=O)CCC(CCO)SCO
InChIInChI=1S/C8H16O3S/c1-7(11)2-3-8(4-5-9)12-6-10/h8-10H,2-6H2,1H3
InChIKeyCGHIFJOALQFSQP-UHFFFAOYSA-N
XLogP0.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-7-hydroxyheptan-2-one
CID 175205558
7-hydroxy-4-(hydroxymethylsulfanyl)heptan-2-one;yttrium
CID 158989536
4-hydroxybutan-2-one;titanium
CID 174617522
4-hydroxybutan-2-one;yttrium
CID 176852121
(5S)-5-hydroxyhexan-2-one
CID 11491928
4-aminooctane-2,7-dione
CID 89306348
(5S)-5,6,7-trihydroxyheptan-2-one
CID 139447202
5-methylsulfanyl-7-methylsulfinylheptan-2-one
CID 58451601
hexane-2,5-dione
CID 8035
5-hydroxypentan-2-one
CID 162230963
5-(hydroxymethyl)-6-methylheptan-2-one
CID 101348452
2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid
CID 91359681

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one?
The IUPAC name of 7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one (CID 158115813) is 7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one.
What is the SMILES notation for 7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one?
The canonical SMILES for 7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one is CC(=O)CCC(CCO)SCO.
What is the InChIKey of 7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one?
The InChIKey is CGHIFJOALQFSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-7(11)2-3-8(4-5-9)12-6-10/h8-10H,2-6H2,1H3.
What are the key properties of 7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one?
7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one has a molecular weight of 192.28 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-(hydroxymethylsulfanyl)heptan-2-one is sourced from PubChem (CID 158115813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).