2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one

C10H20OS — CID 57426454

IUPAC2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one
SMILESCC(C)CC(=O)C(CS)C(C)C
InChIInChI=1S/C10H20OS/c1-7(2)5-10(11)9(6-12)8(3)4/h7-9,12H,5-6H2,1-4H3
InChIKeyBWQNPFQNZYFDIM-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.80
Rot. Bonds5

About 2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one

2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one (PubChem CID 57426454) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one
PubChem CID57426454
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one
SMILESCC(C)CC(=O)C(CS)C(C)C
InChIInChI=1S/C10H20OS/c1-7(2)5-10(11)9(6-12)8(3)4/h7-9,12H,5-6H2,1-4H3
InChIKeyBWQNPFQNZYFDIM-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one?
The IUPAC name of 2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one (CID 57426454) is 2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one.
What is the SMILES notation for 2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one?
The canonical SMILES for 2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one is CC(C)CC(=O)C(CS)C(C)C.
What is the InChIKey of 2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one?
The InChIKey is BWQNPFQNZYFDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-7(2)5-10(11)9(6-12)8(3)4/h7-9,12H,5-6H2,1-4H3.
What are the key properties of 2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one?
2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one has a molecular weight of 188.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(sulfanylmethyl)heptan-4-one is sourced from PubChem (CID 57426454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).