4-(3,5,5-trimethylhexoxy)butane-1-thiol

C13H28OS — CID 87914071

IUPAC4-(3,5,5-trimethylhexoxy)butane-1-thiol
SMILESCC(CCOCCCCS)CC(C)(C)C
InChIInChI=1S/C13H28OS/c1-12(11-13(2,3)4)7-9-14-8-5-6-10-15/h12,15H,5-11H2,1-4H3
InChIKeyBSRVIUALTGKCGR-UHFFFAOYSA-N
MW232.43 g/mol
LogP4.18
Rot. Bonds8

About 4-(3,5,5-trimethylhexoxy)butane-1-thiol

4-(3,5,5-trimethylhexoxy)butane-1-thiol (PubChem CID 87914071) has the molecular formula C13H28OS and a molecular weight of 232.43 g/mol. Its IUPAC name is 4-(3,5,5-trimethylhexoxy)butane-1-thiol.

Molecular Properties

Compound Name4-(3,5,5-trimethylhexoxy)butane-1-thiol
PubChem CID87914071
Molecular FormulaC13H28OS
Molecular Weight232.43 g/mol
Exact Mass232.19
IUPAC Name4-(3,5,5-trimethylhexoxy)butane-1-thiol
SMILESCC(CCOCCCCS)CC(C)(C)C
InChIInChI=1S/C13H28OS/c1-12(11-13(2,3)4)7-9-14-8-5-6-10-15/h12,15H,5-11H2,1-4H3
InChIKeyBSRVIUALTGKCGR-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,5,5-trimethylhexoxy)butane-1-thiol?
The IUPAC name of 4-(3,5,5-trimethylhexoxy)butane-1-thiol (CID 87914071) is 4-(3,5,5-trimethylhexoxy)butane-1-thiol.
What is the SMILES notation for 4-(3,5,5-trimethylhexoxy)butane-1-thiol?
The canonical SMILES for 4-(3,5,5-trimethylhexoxy)butane-1-thiol is CC(CCOCCCCS)CC(C)(C)C.
What is the InChIKey of 4-(3,5,5-trimethylhexoxy)butane-1-thiol?
The InChIKey is BSRVIUALTGKCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28OS/c1-12(11-13(2,3)4)7-9-14-8-5-6-10-15/h12,15H,5-11H2,1-4H3.
What are the key properties of 4-(3,5,5-trimethylhexoxy)butane-1-thiol?
4-(3,5,5-trimethylhexoxy)butane-1-thiol has a molecular weight of 232.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5,5-trimethylhexoxy)butane-1-thiol is sourced from PubChem (CID 87914071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).