1-propan-2-ylsulfanylethanamine

C5H13NS — CID 117032507

IUPAC1-propan-2-ylsulfanylethanamine
SMILESCC(C)SC(C)N
InChIInChI=1S/C5H13NS/c1-4(2)7-5(3)6/h4-5H,6H2,1-3H3
InChIKeyGPWJCSGNUCCKEC-UHFFFAOYSA-N
MW119.23 g/mol
LogP1.43
Rot. Bonds2

About 1-propan-2-ylsulfanylethanamine

1-propan-2-ylsulfanylethanamine (PubChem CID 117032507) has the molecular formula C5H13NS and a molecular weight of 119.23 g/mol. Its IUPAC name is 1-propan-2-ylsulfanylethanamine.

Molecular Properties

Compound Name1-propan-2-ylsulfanylethanamine
PubChem CID117032507
Molecular FormulaC5H13NS
Molecular Weight119.23 g/mol
Exact Mass119.08
IUPAC Name1-propan-2-ylsulfanylethanamine
SMILESCC(C)SC(C)N
InChIInChI=1S/C5H13NS/c1-4(2)7-5(3)6/h4-5H,6H2,1-3H3
InChIKeyGPWJCSGNUCCKEC-UHFFFAOYSA-N
XLogP1.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanylethanamine?
The IUPAC name of 1-propan-2-ylsulfanylethanamine (CID 117032507) is 1-propan-2-ylsulfanylethanamine.
What is the SMILES notation for 1-propan-2-ylsulfanylethanamine?
The canonical SMILES for 1-propan-2-ylsulfanylethanamine is CC(C)SC(C)N.
What is the InChIKey of 1-propan-2-ylsulfanylethanamine?
The InChIKey is GPWJCSGNUCCKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS/c1-4(2)7-5(3)6/h4-5H,6H2,1-3H3.
What are the key properties of 1-propan-2-ylsulfanylethanamine?
1-propan-2-ylsulfanylethanamine has a molecular weight of 119.23 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanylethanamine is sourced from PubChem (CID 117032507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).