1-[2-(tert-butylamino)ethylsulfanyl]ethanol

C8H19NOS — CID 175746035

IUPAC1-[2-(tert-butylamino)ethylsulfanyl]ethanol
SMILESCC(O)SCCNC(C)(C)C
InChIInChI=1S/C8H19NOS/c1-7(10)11-6-5-9-8(2,3)4/h7,9-10H,5-6H2,1-4H3
InChIKeyGCFDGWWZMGVSDX-UHFFFAOYSA-N
MW177.31 g/mol
LogP1.45
Rot. Bonds4

About 1-[2-(tert-butylamino)ethylsulfanyl]ethanol

1-[2-(tert-butylamino)ethylsulfanyl]ethanol (PubChem CID 175746035) has the molecular formula C8H19NOS and a molecular weight of 177.31 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethylsulfanyl]ethanol.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethylsulfanyl]ethanol
PubChem CID175746035
Molecular FormulaC8H19NOS
Molecular Weight177.31 g/mol
Exact Mass177.12
IUPAC Name1-[2-(tert-butylamino)ethylsulfanyl]ethanol
SMILESCC(O)SCCNC(C)(C)C
InChIInChI=1S/C8H19NOS/c1-7(10)11-6-5-9-8(2,3)4/h7,9-10H,5-6H2,1-4H3
InChIKeyGCFDGWWZMGVSDX-UHFFFAOYSA-N
XLogP1.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(tert-butylamino)ethylsulfanyl]ethanol?
The IUPAC name of 1-[2-(tert-butylamino)ethylsulfanyl]ethanol (CID 175746035) is 1-[2-(tert-butylamino)ethylsulfanyl]ethanol.
What is the SMILES notation for 1-[2-(tert-butylamino)ethylsulfanyl]ethanol?
The canonical SMILES for 1-[2-(tert-butylamino)ethylsulfanyl]ethanol is CC(O)SCCNC(C)(C)C.
What is the InChIKey of 1-[2-(tert-butylamino)ethylsulfanyl]ethanol?
The InChIKey is GCFDGWWZMGVSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NOS/c1-7(10)11-6-5-9-8(2,3)4/h7,9-10H,5-6H2,1-4H3.
What are the key properties of 1-[2-(tert-butylamino)ethylsulfanyl]ethanol?
1-[2-(tert-butylamino)ethylsulfanyl]ethanol has a molecular weight of 177.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethylsulfanyl]ethanol is sourced from PubChem (CID 175746035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).