1-(methoxymethylsulfanyl)-4,4-dimethylpentane

C9H20OS — CID 58218167

IUPAC1-(methoxymethylsulfanyl)-4,4-dimethylpentane
SMILESCOCSCCCC(C)(C)C
InChIInChI=1S/C9H20OS/c1-9(2,3)6-5-7-11-8-10-4/h5-8H2,1-4H3
InChIKeyOPDGHDKYFHXTSD-UHFFFAOYSA-N
MW176.32 g/mol
LogP3.15
Rot. Bonds5

About 1-(methoxymethylsulfanyl)-4,4-dimethylpentane

1-(methoxymethylsulfanyl)-4,4-dimethylpentane (PubChem CID 58218167) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 1-(methoxymethylsulfanyl)-4,4-dimethylpentane.

Molecular Properties

Compound Name1-(methoxymethylsulfanyl)-4,4-dimethylpentane
PubChem CID58218167
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name1-(methoxymethylsulfanyl)-4,4-dimethylpentane
SMILESCOCSCCCC(C)(C)C
InChIInChI=1S/C9H20OS/c1-9(2,3)6-5-7-11-8-10-4/h5-8H2,1-4H3
InChIKeyOPDGHDKYFHXTSD-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethylsulfanyl)-4,4-dimethylpentane?
The IUPAC name of 1-(methoxymethylsulfanyl)-4,4-dimethylpentane (CID 58218167) is 1-(methoxymethylsulfanyl)-4,4-dimethylpentane.
What is the SMILES notation for 1-(methoxymethylsulfanyl)-4,4-dimethylpentane?
The canonical SMILES for 1-(methoxymethylsulfanyl)-4,4-dimethylpentane is COCSCCCC(C)(C)C.
What is the InChIKey of 1-(methoxymethylsulfanyl)-4,4-dimethylpentane?
The InChIKey is OPDGHDKYFHXTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-9(2,3)6-5-7-11-8-10-4/h5-8H2,1-4H3.
What are the key properties of 1-(methoxymethylsulfanyl)-4,4-dimethylpentane?
1-(methoxymethylsulfanyl)-4,4-dimethylpentane has a molecular weight of 176.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethylsulfanyl)-4,4-dimethylpentane is sourced from PubChem (CID 58218167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).