3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol

C6H15NS2 — CID 167028785

IUPAC3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol
SMILESCC(CS)CSCCN
InChIInChI=1S/C6H15NS2/c1-6(4-8)5-9-3-2-7/h6,8H,2-5,7H2,1H3
InChIKeyJUQMWYPCSZPSSA-UHFFFAOYSA-N
MW165.33 g/mol
LogP1.24
Rot. Bonds5

About 3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol

3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol (PubChem CID 167028785) has the molecular formula C6H15NS2 and a molecular weight of 165.33 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol
PubChem CID167028785
Molecular FormulaC6H15NS2
Molecular Weight165.33 g/mol
Exact Mass165.06
IUPAC Name3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol
SMILESCC(CS)CSCCN
InChIInChI=1S/C6H15NS2/c1-6(4-8)5-9-3-2-7/h6,8H,2-5,7H2,1H3
InChIKeyJUQMWYPCSZPSSA-UHFFFAOYSA-N
XLogP1.24
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol?
The IUPAC name of 3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol (CID 167028785) is 3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol is CC(CS)CSCCN.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol?
The InChIKey is JUQMWYPCSZPSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS2/c1-6(4-8)5-9-3-2-7/h6,8H,2-5,7H2,1H3.
What are the key properties of 3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol?
3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol has a molecular weight of 165.33 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-2-methylpropane-1-thiol is sourced from PubChem (CID 167028785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).