1-(butylamino)ethanethiol

C6H15NS — CID 87322648

IUPAC1-(butylamino)ethanethiol
SMILESCCCCNC(C)S
InChIInChI=1S/C6H15NS/c1-3-4-5-7-6(2)8/h6-8H,3-5H2,1-2H3
InChIKeyBMRWHMOKWQZVSY-UHFFFAOYSA-N
MW133.26 g/mol
LogP1.65
Rot. Bonds4

About 1-(butylamino)ethanethiol

1-(butylamino)ethanethiol (PubChem CID 87322648) has the molecular formula C6H15NS and a molecular weight of 133.26 g/mol. Its IUPAC name is 1-(butylamino)ethanethiol.

Molecular Properties

Compound Name1-(butylamino)ethanethiol
PubChem CID87322648
Molecular FormulaC6H15NS
Molecular Weight133.26 g/mol
Exact Mass133.09
IUPAC Name1-(butylamino)ethanethiol
SMILESCCCCNC(C)S
InChIInChI=1S/C6H15NS/c1-3-4-5-7-6(2)8/h6-8H,3-5H2,1-2H3
InChIKeyBMRWHMOKWQZVSY-UHFFFAOYSA-N
XLogP1.65
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)ethanethiol?
The IUPAC name of 1-(butylamino)ethanethiol (CID 87322648) is 1-(butylamino)ethanethiol.
What is the SMILES notation for 1-(butylamino)ethanethiol?
The canonical SMILES for 1-(butylamino)ethanethiol is CCCCNC(C)S.
What is the InChIKey of 1-(butylamino)ethanethiol?
The InChIKey is BMRWHMOKWQZVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS/c1-3-4-5-7-6(2)8/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(butylamino)ethanethiol?
1-(butylamino)ethanethiol has a molecular weight of 133.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)ethanethiol is sourced from PubChem (CID 87322648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).