(2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one

C9H16OS2 — CID 162770929

IUPAC(2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@@H](C)[C@H]1CCSS1
InChIInChI=1S/C9H16OS2/c1-6(2)9(10)7(3)8-4-5-11-12-8/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyVJLNIUFNHAODTE-JGVFFNPUSA-N
MW204.36 g/mol
LogP3.00
Rot. Bonds3

About (2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one

(2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one (PubChem CID 162770929) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one.

Molecular Properties

Compound Name(2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one
PubChem CID162770929
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name(2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@@H](C)[C@H]1CCSS1
InChIInChI=1S/C9H16OS2/c1-6(2)9(10)7(3)8-4-5-11-12-8/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyVJLNIUFNHAODTE-JGVFFNPUSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-3-sulfanylheptan-2-one
CID 140153876
6-Methyl-5-sulfanylheptan-2-one
CID 130028305
3-Methyl-6-sulfanylheptan-2-one
CID 15709712
3,7-Dimethyl-4-sulfanylnonan-5-one
CID 21405849
5-Methyl-3-oxo-2-propan-2-ylhexanethial
CID 22766239
6-(Tert-butyldisulfanyl)-2,4,5-trimethylheptan-3-one
CID 23545807
2,6-Dimethyl-3-(sulfanylmethyl)heptan-4-one
CID 57426454
2,6-Dimethyl-4-(2-methylsulfanylethyl)heptan-3-one
CID 58163637
(5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one
CID 88898986
7-[(3R)-dithiolan-3-yl]-2-methylheptan-3-one
CID 89030275
5-Methyl-2-sulfanyloctan-4-one
CID 89110395
3-(Dithiolan-3-yl)hexan-2-one
CID 89190306

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one?
The IUPAC name of (2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one (CID 162770929) is (2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one.
What is the SMILES notation for (2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one?
The canonical SMILES for (2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one is CC(C)C(=O)[C@@H](C)[C@H]1CCSS1.
What is the InChIKey of (2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one?
The InChIKey is VJLNIUFNHAODTE-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H16OS2/c1-6(2)9(10)7(3)8-4-5-11-12-8/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one?
(2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one has a molecular weight of 204.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-dithiolan-3-yl]-4-methylpentan-3-one is sourced from PubChem (CID 162770929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).