6-methyl-1-methylsulfinylheptane

C9H20OS — CID 14024914

IUPAC6-methyl-1-methylsulfinylheptane
SMILESCC(C)CCCCCS(C)=O
InChIInChI=1S/C9H20OS/c1-9(2)7-5-4-6-8-11(3)10/h9H,4-8H2,1-3H3
InChIKeyPRTXWCUQDGFEEV-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.58
Rot. Bonds6

About 6-methyl-1-methylsulfinylheptane

6-methyl-1-methylsulfinylheptane (PubChem CID 14024914) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 6-methyl-1-methylsulfinylheptane.

Molecular Properties

Compound Name6-methyl-1-methylsulfinylheptane
PubChem CID14024914
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name6-methyl-1-methylsulfinylheptane
SMILESCC(C)CCCCCS(C)=O
InChIInChI=1S/C9H20OS/c1-9(2)7-5-4-6-8-11(3)10/h9H,4-8H2,1-3H3
InChIKeyPRTXWCUQDGFEEV-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-methylsulfinylheptane?
The IUPAC name of 6-methyl-1-methylsulfinylheptane (CID 14024914) is 6-methyl-1-methylsulfinylheptane.
What is the SMILES notation for 6-methyl-1-methylsulfinylheptane?
The canonical SMILES for 6-methyl-1-methylsulfinylheptane is CC(C)CCCCCS(C)=O.
What is the InChIKey of 6-methyl-1-methylsulfinylheptane?
The InChIKey is PRTXWCUQDGFEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-9(2)7-5-4-6-8-11(3)10/h9H,4-8H2,1-3H3.
What are the key properties of 6-methyl-1-methylsulfinylheptane?
6-methyl-1-methylsulfinylheptane has a molecular weight of 176.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-methylsulfinylheptane is sourced from PubChem (CID 14024914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).