4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol

C11H24OS2 — CID 88899188

IUPAC4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol
SMILESCCC(C)SCCOCCC(C)(C)S
InChIInChI=1S/C11H24OS2/c1-5-10(2)14-9-8-12-7-6-11(3,4)13/h10,13H,5-9H2,1-4H3
InChIKeyIYUHWXHLRLHPCT-UHFFFAOYSA-N
MW236.45 g/mol
LogP3.63
Rot. Bonds8

About 4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol

4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol (PubChem CID 88899188) has the molecular formula C11H24OS2 and a molecular weight of 236.45 g/mol. Its IUPAC name is 4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol.

Molecular Properties

Compound Name4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol
PubChem CID88899188
Molecular FormulaC11H24OS2
Molecular Weight236.45 g/mol
Exact Mass236.13
IUPAC Name4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol
SMILESCCC(C)SCCOCCC(C)(C)S
InChIInChI=1S/C11H24OS2/c1-5-10(2)14-9-8-12-7-6-11(3,4)13/h10,13H,5-9H2,1-4H3
InChIKeyIYUHWXHLRLHPCT-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol?
The IUPAC name of 4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol (CID 88899188) is 4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol.
What is the SMILES notation for 4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol?
The canonical SMILES for 4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol is CCC(C)SCCOCCC(C)(C)S.
What is the InChIKey of 4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol?
The InChIKey is IYUHWXHLRLHPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24OS2/c1-5-10(2)14-9-8-12-7-6-11(3,4)13/h10,13H,5-9H2,1-4H3.
What are the key properties of 4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol?
4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol has a molecular weight of 236.45 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butan-2-ylsulfanylethoxy)-2-methylbutane-2-thiol is sourced from PubChem (CID 88899188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).