(5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one

C9H18OS2 — CID 88898986

IUPAC(5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one
SMILESCC[C@H](SSC)C(C)CC(C)=O
InChIInChI=1S/C9H18OS2/c1-5-9(12-11-4)7(2)6-8(3)10/h7,9H,5-6H2,1-4H3/t7?,9-/m0/s1
InChIKeyIPRAJSHWXAPEHK-NETXQHHPSA-N
MW206.38 g/mol
LogP3.39
Rot. Bonds6

About (5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one

(5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one (PubChem CID 88898986) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is (5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one.

Molecular Properties

Compound Name(5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one
PubChem CID88898986
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name(5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one
SMILESCC[C@H](SSC)C(C)CC(C)=O
InChIInChI=1S/C9H18OS2/c1-5-9(12-11-4)7(2)6-8(3)10/h7,9H,5-6H2,1-4H3/t7?,9-/m0/s1
InChIKeyIPRAJSHWXAPEHK-NETXQHHPSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one?
The IUPAC name of (5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one (CID 88898986) is (5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one.
What is the SMILES notation for (5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one?
The canonical SMILES for (5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one is CC[C@H](SSC)C(C)CC(C)=O.
What is the InChIKey of (5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one?
The InChIKey is IPRAJSHWXAPEHK-NETXQHHPSA-N. The full InChI is InChI=1S/C9H18OS2/c1-5-9(12-11-4)7(2)6-8(3)10/h7,9H,5-6H2,1-4H3/t7?,9-/m0/s1.
What are the key properties of (5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one?
(5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one has a molecular weight of 206.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-methyl-5-(methyldisulfanyl)heptan-2-one is sourced from PubChem (CID 88898986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).