3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol

C11H21NS — CID 123251752

IUPAC3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol
SMILESCC/C=C/C(CCC)=N/CCCS
InChIInChI=1S/C11H21NS/c1-3-5-8-11(7-4-2)12-9-6-10-13/h5,8,13H,3-4,6-7,9-10H2,1-2H3/b8-5+,12-11+
InChIKeyVKGJRLRMFZJARK-CQYWEGEGSA-N
MW199.36 g/mol
LogP3.51
Rot. Bonds7

About 3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol

3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol (PubChem CID 123251752) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol.

Molecular Properties

Compound Name3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol
PubChem CID123251752
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol
SMILESCC/C=C/C(CCC)=N/CCCS
InChIInChI=1S/C11H21NS/c1-3-5-8-11(7-4-2)12-9-6-10-13/h5,8,13H,3-4,6-7,9-10H2,1-2H3/b8-5+,12-11+
InChIKeyVKGJRLRMFZJARK-CQYWEGEGSA-N
XLogP3.51
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(3-Methylsulfanylpropyl)-2,3-dihydropyridine
CID 89244056
(3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol
CID 134526773
(4Z)-3-methyliminohepta-4,6-diene-1-thiol
CID 138599228
(3E)-2-ethyliminohepta-3,6-diene-3-thiol
CID 139316707
(6E)-N-propylnona-1,6-dien-5-imine
CID 143113134
ethane;5-[(1E)-hepta-1,4,6-trienyl]-3,4-dihydro-2H-pyrrole;methanethiol
CID 143332855
(4Z)-N-ethyl-1-methylsulfanylhepta-4,6-dien-3-imine
CID 144752184
3-[[(5Z)-2,5-dimethylhepta-2,5-dien-4-ylidene]amino]propane-1-thiol
CID 155053640
(Z)-3-[1-(2-methyl-2,3-dihydropyridin-6-yl)ethylsulfanyl]prop-2-ene-1-thiol
CID 163881730
(Z)-3-ethyliminohex-4-ene-1-thiol
CID 166091856
ethane;(Z)-N-ethylhept-2-en-4-imine
CID 166091969
(1E,5Z)-4-N-ethenyl-3-N-methyl-1-methylsulfanylhepta-1,5-diene-3,4-diimine
CID 173708129

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol?
The IUPAC name of 3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol (CID 123251752) is 3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol.
What is the SMILES notation for 3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol?
The canonical SMILES for 3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol is CC/C=C/C(CCC)=N/CCCS.
What is the InChIKey of 3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol?
The InChIKey is VKGJRLRMFZJARK-CQYWEGEGSA-N. The full InChI is InChI=1S/C11H21NS/c1-3-5-8-11(7-4-2)12-9-6-10-13/h5,8,13H,3-4,6-7,9-10H2,1-2H3/b8-5+,12-11+.
What are the key properties of 3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol?
3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol has a molecular weight of 199.36 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-oct-5-en-4-ylidene]amino]propane-1-thiol is sourced from PubChem (CID 123251752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).