2-(3,5,5-trimethylhexoxy)ethanethiol

C11H24OS — CID 87914019

IUPAC2-(3,5,5-trimethylhexoxy)ethanethiol
SMILESCC(CCOCCS)CC(C)(C)C
InChIInChI=1S/C11H24OS/c1-10(9-11(2,3)4)5-6-12-7-8-13/h10,13H,5-9H2,1-4H3
InChIKeyBTKWCCGNHSPKMR-UHFFFAOYSA-N
MW204.38 g/mol
LogP3.40
Rot. Bonds6

About 2-(3,5,5-trimethylhexoxy)ethanethiol

2-(3,5,5-trimethylhexoxy)ethanethiol (PubChem CID 87914019) has the molecular formula C11H24OS and a molecular weight of 204.38 g/mol. Its IUPAC name is 2-(3,5,5-trimethylhexoxy)ethanethiol.

Molecular Properties

Compound Name2-(3,5,5-trimethylhexoxy)ethanethiol
PubChem CID87914019
Molecular FormulaC11H24OS
Molecular Weight204.38 g/mol
Exact Mass204.15
IUPAC Name2-(3,5,5-trimethylhexoxy)ethanethiol
SMILESCC(CCOCCS)CC(C)(C)C
InChIInChI=1S/C11H24OS/c1-10(9-11(2,3)4)5-6-12-7-8-13/h10,13H,5-9H2,1-4H3
InChIKeyBTKWCCGNHSPKMR-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.38
LogP ≤ 53.40
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 2-(3,5,5-trimethylhexoxy)ethanethiol?
The IUPAC name of 2-(3,5,5-trimethylhexoxy)ethanethiol (CID 87914019) is 2-(3,5,5-trimethylhexoxy)ethanethiol.
What is the SMILES notation for 2-(3,5,5-trimethylhexoxy)ethanethiol?
The canonical SMILES for 2-(3,5,5-trimethylhexoxy)ethanethiol is CC(CCOCCS)CC(C)(C)C.
What is the InChIKey of 2-(3,5,5-trimethylhexoxy)ethanethiol?
The InChIKey is BTKWCCGNHSPKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24OS/c1-10(9-11(2,3)4)5-6-12-7-8-13/h10,13H,5-9H2,1-4H3.
What are the key properties of 2-(3,5,5-trimethylhexoxy)ethanethiol?
2-(3,5,5-trimethylhexoxy)ethanethiol has a molecular weight of 204.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,5-trimethylhexoxy)ethanethiol is sourced from PubChem (CID 87914019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).