1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane

C14H30OS — CID 131972623

IUPAC1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane
SMILESCC(C)(C)CCSCCCOCC(C)(C)C
InChIInChI=1S/C14H30OS/c1-13(2,3)8-11-16-10-7-9-15-12-14(4,5)6/h7-12H2,1-6H3
InChIKeyJZUWPOAIVASNJE-UHFFFAOYSA-N
MW246.46 g/mol
LogP4.61
Rot. Bonds7

About 1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane

1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane (PubChem CID 131972623) has the molecular formula C14H30OS and a molecular weight of 246.46 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane
PubChem CID131972623
Molecular FormulaC14H30OS
Molecular Weight246.46 g/mol
Exact Mass246.20
IUPAC Name1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane
SMILESCC(C)(C)CCSCCCOCC(C)(C)C
InChIInChI=1S/C14H30OS/c1-13(2,3)8-11-16-10-7-9-15-12-14(4,5)6/h7-12H2,1-6H3
InChIKeyJZUWPOAIVASNJE-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 54.61
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 1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane?
The IUPAC name of 1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane (CID 131972623) is 1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane.
What is the SMILES notation for 1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane?
The canonical SMILES for 1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane is CC(C)(C)CCSCCCOCC(C)(C)C.
What is the InChIKey of 1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane?
The InChIKey is JZUWPOAIVASNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30OS/c1-13(2,3)8-11-16-10-7-9-15-12-14(4,5)6/h7-12H2,1-6H3.
What are the key properties of 1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane?
1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane has a molecular weight of 246.46 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropoxy)propylsulfanyl]-3,3-dimethylbutane is sourced from PubChem (CID 131972623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).