2,6-dimethyl-3-sulfanylheptan-4-one

C9H18OS — CID 20519099

IUPAC2,6-dimethyl-3-sulfanylheptan-4-one
SMILESCC(C)CC(=O)C(S)C(C)C
InChIInChI=1S/C9H18OS/c1-6(2)5-8(10)9(11)7(3)4/h6-7,9,11H,5H2,1-4H3
InChIKeySZGKUQJJUGEVCF-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.56
Rot. Bonds4

About 2,6-dimethyl-3-sulfanylheptan-4-one

2,6-dimethyl-3-sulfanylheptan-4-one (PubChem CID 20519099) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2,6-dimethyl-3-sulfanylheptan-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-sulfanylheptan-4-one
PubChem CID20519099
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2,6-dimethyl-3-sulfanylheptan-4-one
SMILESCC(C)CC(=O)C(S)C(C)C
InChIInChI=1S/C9H18OS/c1-6(2)5-8(10)9(11)7(3)4/h6-7,9,11H,5H2,1-4H3
InChIKeySZGKUQJJUGEVCF-UHFFFAOYSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.56
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-sulfanylheptan-4-one?
The IUPAC name of 2,6-dimethyl-3-sulfanylheptan-4-one (CID 20519099) is 2,6-dimethyl-3-sulfanylheptan-4-one.
What is the SMILES notation for 2,6-dimethyl-3-sulfanylheptan-4-one?
The canonical SMILES for 2,6-dimethyl-3-sulfanylheptan-4-one is CC(C)CC(=O)C(S)C(C)C.
What is the InChIKey of 2,6-dimethyl-3-sulfanylheptan-4-one?
The InChIKey is SZGKUQJJUGEVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-6(2)5-8(10)9(11)7(3)4/h6-7,9,11H,5H2,1-4H3.
What are the key properties of 2,6-dimethyl-3-sulfanylheptan-4-one?
2,6-dimethyl-3-sulfanylheptan-4-one has a molecular weight of 174.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-sulfanylheptan-4-one is sourced from PubChem (CID 20519099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).