2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol

C7H11NS — CID 143108403

IUPAC2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol
SMILESC=C/C=C\N=C(/C)CS
InChIInChI=1S/C7H11NS/c1-3-4-5-8-7(2)6-9/h3-5,9H,1,6H2,2H3/b5-4-,8-7+
InChIKeyIPFKZSYAMRGFKA-KXKKYDSASA-N
MW141.24 g/mol
LogP2.08
Rot. Bonds3

About 2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol

2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol (PubChem CID 143108403) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol
PubChem CID143108403
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol
SMILESC=C/C=C\N=C(/C)CS
InChIInChI=1S/C7H11NS/c1-3-4-5-8-7(2)6-9/h3-5,9H,1,6H2,2H3/b5-4-,8-7+
InChIKeyIPFKZSYAMRGFKA-KXKKYDSASA-N
XLogP2.08
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol (CID 143108403) is 2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol is C=C/C=C\N=C(/C)CS.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol?
The InChIKey is IPFKZSYAMRGFKA-KXKKYDSASA-N. The full InChI is InChI=1S/C7H11NS/c1-3-4-5-8-7(2)6-9/h3-5,9H,1,6H2,2H3/b5-4-,8-7+.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol?
2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol has a molecular weight of 141.24 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]iminopropane-1-thiol is sourced from PubChem (CID 143108403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).