butylaminomethanedithiol

C5H13NS2 — CID 25110747

IUPACbutylaminomethanedithiol
SMILESCCCCNC(S)S
InChIInChI=1S/C5H13NS2/c1-2-3-4-6-5(7)8/h5-8H,2-4H2,1H3
InChIKeyKXEHJFTZASRNNF-UHFFFAOYSA-N
MW151.30 g/mol
LogP1.52
Rot. Bonds4

About butylaminomethanedithiol

butylaminomethanedithiol (PubChem CID 25110747) has the molecular formula C5H13NS2 and a molecular weight of 151.30 g/mol. Its IUPAC name is butylaminomethanedithiol.

Molecular Properties

Compound Namebutylaminomethanedithiol
PubChem CID25110747
Molecular FormulaC5H13NS2
Molecular Weight151.30 g/mol
Exact Mass151.05
IUPAC Namebutylaminomethanedithiol
SMILESCCCCNC(S)S
InChIInChI=1S/C5H13NS2/c1-2-3-4-6-5(7)8/h5-8H,2-4H2,1H3
InChIKeyKXEHJFTZASRNNF-UHFFFAOYSA-N
XLogP1.52
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(butylamino)ethanol;hydrochloride
CID 20534159
N-propan-2-ylbutan-1-amine chloride
CID 19629099
(1S)-1-(hexylamino)ethanethiol
CID 142113099
1-(butylamino)-2-(sulfanylamino)ethanol
CID 138721720
(1S)-1-(butylamino)propan-1-ol
CID 153016894
N-butylbutan-1-amine;hydrochloride
CID 3083954
N-butyl-1-methoxybutan-1-amine
CID 88850501
1-N'-butylpropane-1,1-diamine
CID 22184083
N-propan-2-ylnonan-1-amine;hydrochloride
CID 172836169
2-N'-butylethane-1,1,2,2-tetramine
CID 175179037
1-N,1-N'-dibutyl-2-silylethane-1,1-diamine
CID 174173184
1-N-butyl-1-N',1-N'-dimethylethane-1,1-diamine
CID 90058394

Frequently Asked Questions

What is the IUPAC name of butylaminomethanedithiol?
The IUPAC name of butylaminomethanedithiol (CID 25110747) is butylaminomethanedithiol.
What is the SMILES notation for butylaminomethanedithiol?
The canonical SMILES for butylaminomethanedithiol is CCCCNC(S)S.
What is the InChIKey of butylaminomethanedithiol?
The InChIKey is KXEHJFTZASRNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS2/c1-2-3-4-6-5(7)8/h5-8H,2-4H2,1H3.
What are the key properties of butylaminomethanedithiol?
butylaminomethanedithiol has a molecular weight of 151.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylaminomethanedithiol is sourced from PubChem (CID 25110747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).