1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol

C11H21NS — CID 173113955

IUPAC1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol
SMILESC=CCN(CCCCC)C(S)C=C
InChIInChI=1S/C11H21NS/c1-4-7-8-10-12(9-5-2)11(13)6-3/h5-6,11,13H,2-4,7-10H2,1H3
InChIKeyVWVDZWFUCGMPIO-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.11
Rot. Bonds8

About 1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol

1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol (PubChem CID 173113955) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol.

Molecular Properties

Compound Name1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol
PubChem CID173113955
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol
SMILESC=CCN(CCCCC)C(S)C=C
InChIInChI=1S/C11H21NS/c1-4-7-8-10-12(9-5-2)11(13)6-3/h5-6,11,13H,2-4,7-10H2,1H3
InChIKeyVWVDZWFUCGMPIO-UHFFFAOYSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol?
The IUPAC name of 1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol (CID 173113955) is 1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol.
What is the SMILES notation for 1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol?
The canonical SMILES for 1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol is C=CCN(CCCCC)C(S)C=C.
What is the InChIKey of 1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol?
The InChIKey is VWVDZWFUCGMPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-4-7-8-10-12(9-5-2)11(13)6-3/h5-6,11,13H,2-4,7-10H2,1H3.
What are the key properties of 1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol?
1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol has a molecular weight of 199.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[pentyl(prop-2-enyl)amino]prop-2-ene-1-thiol is sourced from PubChem (CID 173113955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).