1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane

C11H24OS — CID 89232494

IUPAC1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane
SMILESCOC(CC(C)(C)C)SC(C)(C)C
InChIInChI=1S/C11H24OS/c1-10(2,3)8-9(12-7)13-11(4,5)6/h9H,8H2,1-7H3
InChIKeyFIVXGVCJLFTXQP-UHFFFAOYSA-N
MW204.38 g/mol
LogP3.93
Rot. Bonds3

About 1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane

1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane (PubChem CID 89232494) has the molecular formula C11H24OS and a molecular weight of 204.38 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane.

Molecular Properties

Compound Name1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane
PubChem CID89232494
Molecular FormulaC11H24OS
Molecular Weight204.38 g/mol
Exact Mass204.15
IUPAC Name1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane
SMILESCOC(CC(C)(C)C)SC(C)(C)C
InChIInChI=1S/C11H24OS/c1-10(2,3)8-9(12-7)13-11(4,5)6/h9H,8H2,1-7H3
InChIKeyFIVXGVCJLFTXQP-UHFFFAOYSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane?
The IUPAC name of 1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane (CID 89232494) is 1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane.
What is the SMILES notation for 1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane?
The canonical SMILES for 1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane is COC(CC(C)(C)C)SC(C)(C)C.
What is the InChIKey of 1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane?
The InChIKey is FIVXGVCJLFTXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24OS/c1-10(2,3)8-9(12-7)13-11(4,5)6/h9H,8H2,1-7H3.
What are the key properties of 1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane?
1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane has a molecular weight of 204.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-1-methoxy-3,3-dimethylbutane is sourced from PubChem (CID 89232494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).