2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane

C9H20OS — CID 87678413

IUPAC2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane
SMILESCSCCCOCC(C)(C)C
InChIInChI=1S/C9H20OS/c1-9(2,3)8-10-6-5-7-11-4/h5-8H2,1-4H3
InChIKeyDGEOKYTYDCPLQO-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.80
Rot. Bonds5

About 2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane

2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane (PubChem CID 87678413) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane
PubChem CID87678413
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane
SMILESCSCCCOCC(C)(C)C
InChIInChI=1S/C9H20OS/c1-9(2,3)8-10-6-5-7-11-4/h5-8H2,1-4H3
InChIKeyDGEOKYTYDCPLQO-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane?
The IUPAC name of 2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane (CID 87678413) is 2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane.
What is the SMILES notation for 2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane?
The canonical SMILES for 2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane is CSCCCOCC(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane?
The InChIKey is DGEOKYTYDCPLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-9(2,3)8-10-6-5-7-11-4/h5-8H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane?
2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane has a molecular weight of 176.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-methylsulfanylpropoxy)propane is sourced from PubChem (CID 87678413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).