1-ethylsulfanyl-3-(methylamino)propane-1-thiol

C6H15NS2 — CID 87497930

IUPAC1-ethylsulfanyl-3-(methylamino)propane-1-thiol
SMILESCCSC(S)CCNC
InChIInChI=1S/C6H15NS2/c1-3-9-6(8)4-5-7-2/h6-8H,3-5H2,1-2H3
InChIKeyISKWPRVSJXGEBU-UHFFFAOYSA-N
MW165.33 g/mol
LogP1.60
Rot. Bonds5

About 1-ethylsulfanyl-3-(methylamino)propane-1-thiol

1-ethylsulfanyl-3-(methylamino)propane-1-thiol (PubChem CID 87497930) has the molecular formula C6H15NS2 and a molecular weight of 165.33 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-(methylamino)propane-1-thiol.

Molecular Properties

Compound Name1-ethylsulfanyl-3-(methylamino)propane-1-thiol
PubChem CID87497930
Molecular FormulaC6H15NS2
Molecular Weight165.33 g/mol
Exact Mass165.06
IUPAC Name1-ethylsulfanyl-3-(methylamino)propane-1-thiol
SMILESCCSC(S)CCNC
InChIInChI=1S/C6H15NS2/c1-3-9-6(8)4-5-7-2/h6-8H,3-5H2,1-2H3
InChIKeyISKWPRVSJXGEBU-UHFFFAOYSA-N
XLogP1.60
TPSA12.03 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 ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethylsulfanyl-3-(methylamino)propane-1-thiol?
The IUPAC name of 1-ethylsulfanyl-3-(methylamino)propane-1-thiol (CID 87497930) is 1-ethylsulfanyl-3-(methylamino)propane-1-thiol.
What is the SMILES notation for 1-ethylsulfanyl-3-(methylamino)propane-1-thiol?
The canonical SMILES for 1-ethylsulfanyl-3-(methylamino)propane-1-thiol is CCSC(S)CCNC.
What is the InChIKey of 1-ethylsulfanyl-3-(methylamino)propane-1-thiol?
The InChIKey is ISKWPRVSJXGEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NS2/c1-3-9-6(8)4-5-7-2/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-ethylsulfanyl-3-(methylamino)propane-1-thiol?
1-ethylsulfanyl-3-(methylamino)propane-1-thiol has a molecular weight of 165.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-(methylamino)propane-1-thiol is sourced from PubChem (CID 87497930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).