1-(propylamino)hexane-3-thiol

C9H21NS — CID 142660099

IUPAC1-(propylamino)hexane-3-thiol
SMILESCCCNCCC(S)CCC
InChIInChI=1S/C9H21NS/c1-3-5-9(11)6-8-10-7-4-2/h9-11H,3-8H2,1-2H3
InChIKeyPEFZAXKYGVGTKV-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.47
Rot. Bonds7

About 1-(propylamino)hexane-3-thiol

1-(propylamino)hexane-3-thiol (PubChem CID 142660099) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is 1-(propylamino)hexane-3-thiol.

Molecular Properties

Compound Name1-(propylamino)hexane-3-thiol
PubChem CID142660099
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC Name1-(propylamino)hexane-3-thiol
SMILESCCCNCCC(S)CCC
InChIInChI=1S/C9H21NS/c1-3-5-9(11)6-8-10-7-4-2/h9-11H,3-8H2,1-2H3
InChIKeyPEFZAXKYGVGTKV-UHFFFAOYSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)hexane-3-thiol?
The IUPAC name of 1-(propylamino)hexane-3-thiol (CID 142660099) is 1-(propylamino)hexane-3-thiol.
What is the SMILES notation for 1-(propylamino)hexane-3-thiol?
The canonical SMILES for 1-(propylamino)hexane-3-thiol is CCCNCCC(S)CCC.
What is the InChIKey of 1-(propylamino)hexane-3-thiol?
The InChIKey is PEFZAXKYGVGTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-3-5-9(11)6-8-10-7-4-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(propylamino)hexane-3-thiol?
1-(propylamino)hexane-3-thiol has a molecular weight of 175.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)hexane-3-thiol is sourced from PubChem (CID 142660099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).