2-(hexylamino)prop-2-ene-1-thiol

C9H19NS — CID 89211484

IUPAC2-(hexylamino)prop-2-ene-1-thiol
SMILESC=C(CS)NCCCCCC
InChIInChI=1S/C9H19NS/c1-3-4-5-6-7-10-9(2)8-11/h10-11H,2-8H2,1H3
InChIKeyLEYOKMQTOBQGGM-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.60
Rot. Bonds7

About 2-(hexylamino)prop-2-ene-1-thiol

2-(hexylamino)prop-2-ene-1-thiol (PubChem CID 89211484) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 2-(hexylamino)prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-(hexylamino)prop-2-ene-1-thiol
PubChem CID89211484
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name2-(hexylamino)prop-2-ene-1-thiol
SMILESC=C(CS)NCCCCCC
InChIInChI=1S/C9H19NS/c1-3-4-5-6-7-10-9(2)8-11/h10-11H,2-8H2,1H3
InChIKeyLEYOKMQTOBQGGM-UHFFFAOYSA-N
XLogP2.60
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.60
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 2-(hexylamino)prop-2-ene-1-thiol?
The IUPAC name of 2-(hexylamino)prop-2-ene-1-thiol (CID 89211484) is 2-(hexylamino)prop-2-ene-1-thiol.
What is the SMILES notation for 2-(hexylamino)prop-2-ene-1-thiol?
The canonical SMILES for 2-(hexylamino)prop-2-ene-1-thiol is C=C(CS)NCCCCCC.
What is the InChIKey of 2-(hexylamino)prop-2-ene-1-thiol?
The InChIKey is LEYOKMQTOBQGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-3-4-5-6-7-10-9(2)8-11/h10-11H,2-8H2,1H3.
What are the key properties of 2-(hexylamino)prop-2-ene-1-thiol?
2-(hexylamino)prop-2-ene-1-thiol has a molecular weight of 173.32 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)prop-2-ene-1-thiol is sourced from PubChem (CID 89211484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).