2-(butylamino)ethanethiol

C6H15NS — CID 1520

IUPAC2-(butylamino)ethanethiol
SMILESCCCCNCCS
InChIInChI=1S/C6H15NS/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3
InChIKeyOUMFAUYLXGTBCX-UHFFFAOYSA-N
MW133.26 g/mol
LogP1.31
Rot. Bonds5

About 2-(butylamino)ethanethiol

2-(butylamino)ethanethiol (PubChem CID 1520) has the molecular formula C6H15NS and a molecular weight of 133.26 g/mol. Its IUPAC name is 2-(butylamino)ethanethiol.

Molecular Properties

Compound Name2-(butylamino)ethanethiol
PubChem CID1520
Molecular FormulaC6H15NS
Molecular Weight133.26 g/mol
Exact Mass133.09
IUPAC Name2-(butylamino)ethanethiol
SMILESCCCCNCCS
InChIInChI=1S/C6H15NS/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3
InChIKeyOUMFAUYLXGTBCX-UHFFFAOYSA-N
XLogP1.31
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
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-(butylamino)ethanethiol?
The IUPAC name of 2-(butylamino)ethanethiol (CID 1520) is 2-(butylamino)ethanethiol.
What is the SMILES notation for 2-(butylamino)ethanethiol?
The canonical SMILES for 2-(butylamino)ethanethiol is CCCCNCCS.
What is the InChIKey of 2-(butylamino)ethanethiol?
The InChIKey is OUMFAUYLXGTBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3.
What are the key properties of 2-(butylamino)ethanethiol?
2-(butylamino)ethanethiol has a molecular weight of 133.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)ethanethiol is sourced from PubChem (CID 1520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).