3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol

C15H32O2S — CID 121265028

IUPAC3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol
SMILESCC(C)CCOC(C)(C)CCOC(C)(C)CCS
InChIInChI=1S/C15H32O2S/c1-13(2)7-10-16-14(3,4)8-11-17-15(5,6)9-12-18/h13,18H,7-12H2,1-6H3
InChIKeyFRFZAWIJITWRPC-UHFFFAOYSA-N
MW276.49 g/mol
LogP4.33
Rot. Bonds10

About 3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol

3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol (PubChem CID 121265028) has the molecular formula C15H32O2S and a molecular weight of 276.49 g/mol. Its IUPAC name is 3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol.

Molecular Properties

Compound Name3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol
PubChem CID121265028
Molecular FormulaC15H32O2S
Molecular Weight276.49 g/mol
Exact Mass276.21
IUPAC Name3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol
SMILESCC(C)CCOC(C)(C)CCOC(C)(C)CCS
InChIInChI=1S/C15H32O2S/c1-13(2)7-10-16-14(3,4)8-11-17-15(5,6)9-12-18/h13,18H,7-12H2,1-6H3
InChIKeyFRFZAWIJITWRPC-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol?
The IUPAC name of 3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol (CID 121265028) is 3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol.
What is the SMILES notation for 3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol?
The canonical SMILES for 3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol is CC(C)CCOC(C)(C)CCOC(C)(C)CCS.
What is the InChIKey of 3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol?
The InChIKey is FRFZAWIJITWRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O2S/c1-13(2)7-10-16-14(3,4)8-11-17-15(5,6)9-12-18/h13,18H,7-12H2,1-6H3.
What are the key properties of 3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol?
3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol has a molecular weight of 276.49 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-methyl-3-(3-methylbutoxy)butoxy]butane-1-thiol is sourced from PubChem (CID 121265028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).