2-(butylamino)ethanethiol;hydrate

C6H17NOS — CID 142469162

IUPAC2-(butylamino)ethanethiol;hydrate
SMILESCCCCNCCS.O
InChIInChI=1S/C6H15NS.H2O/c1-2-3-4-7-5-6-8;/h7-8H,2-6H2,1H3;1H2
InChIKeyWWLLFTRCYZAAGX-UHFFFAOYSA-N
MW151.28 g/mol
LogP0.48
Rot. Bonds5

About 2-(butylamino)ethanethiol;hydrate

2-(butylamino)ethanethiol;hydrate (PubChem CID 142469162) has the molecular formula C6H17NOS and a molecular weight of 151.28 g/mol. Its IUPAC name is 2-(butylamino)ethanethiol;hydrate.

Molecular Properties

Compound Name2-(butylamino)ethanethiol;hydrate
PubChem CID142469162
Molecular FormulaC6H17NOS
Molecular Weight151.28 g/mol
Exact Mass151.10
IUPAC Name2-(butylamino)ethanethiol;hydrate
SMILESCCCCNCCS.O
InChIInChI=1S/C6H15NS.H2O/c1-2-3-4-7-5-6-8;/h7-8H,2-6H2,1H3;1H2
InChIKeyWWLLFTRCYZAAGX-UHFFFAOYSA-N
XLogP0.48
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.28
LogP ≤ 50.48
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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Related Compounds

2-(Butylamino)ethanethiol
CID 1520
Ethanethiol, 2-propylamino-
CID 201387
2-Propanethiol, 1-((3-aminopropyl)amino)-
CID 3078317
1-Propanethiol, 2-(butylamino)-
CID 3063451
S-2-(3-methylaminopropylamino)ethanethiol
CID 146673
n-Propylaminoethanethiol
CID 23019004
1-(Butylamino)ethanethiol
CID 87322648
4-(Propan-2-ylamino)butane-1,3-dithiol
CID 129931591
5-(Ethylamino)pentane-1-thiol
CID 90167
Ethanethiol, 2-(propylamino)-, hydrochloride
CID 520651
3-[3-(Methylamino)propylamino]propane-1-thiol
CID 129037
3-(Propylamino)propane-1-thiol
CID 418227

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)ethanethiol;hydrate?
The IUPAC name of 2-(butylamino)ethanethiol;hydrate (CID 142469162) is 2-(butylamino)ethanethiol;hydrate.
What is the SMILES notation for 2-(butylamino)ethanethiol;hydrate?
The canonical SMILES for 2-(butylamino)ethanethiol;hydrate is CCCCNCCS.O.
What is the InChIKey of 2-(butylamino)ethanethiol;hydrate?
The InChIKey is WWLLFTRCYZAAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS.H2O/c1-2-3-4-7-5-6-8;/h7-8H,2-6H2,1H3;1H2.
What are the key properties of 2-(butylamino)ethanethiol;hydrate?
2-(butylamino)ethanethiol;hydrate has a molecular weight of 151.28 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)ethanethiol;hydrate is sourced from PubChem (CID 142469162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).