8-(ethylideneamino)octa-5,7-diene-3-thiol

C10H17NS — CID 123795431

IUPAC8-(ethylideneamino)octa-5,7-diene-3-thiol
SMILESC/C=N/C=CC=CCC(S)CC
InChIInChI=1S/C10H17NS/c1-3-10(12)8-6-5-7-9-11-4-2/h4-7,9-10,12H,3,8H2,1-2H3/b6-5?,9-7?,11-4+
InChIKeyUNFVPXRIZUZBRW-KGQHQGJESA-N
MW183.32 g/mol
LogP3.25
Rot. Bonds5

About 8-(ethylideneamino)octa-5,7-diene-3-thiol

8-(ethylideneamino)octa-5,7-diene-3-thiol (PubChem CID 123795431) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 8-(ethylideneamino)octa-5,7-diene-3-thiol.

Molecular Properties

Compound Name8-(ethylideneamino)octa-5,7-diene-3-thiol
PubChem CID123795431
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name8-(ethylideneamino)octa-5,7-diene-3-thiol
SMILESC/C=N/C=CC=CCC(S)CC
InChIInChI=1S/C10H17NS/c1-3-10(12)8-6-5-7-9-11-4-2/h4-7,9-10,12H,3,8H2,1-2H3/b6-5?,9-7?,11-4+
InChIKeyUNFVPXRIZUZBRW-KGQHQGJESA-N
XLogP3.25
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 53.25
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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Related Compounds

3-[2-(Methylideneamino)ethenyl]pent-3-ene-2-thiol
CID 123358301
6-(Ethylideneamino)hexa-3,5-diene-1-thiol
CID 124001752
(3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol
CID 134526773

Frequently Asked Questions

What is the IUPAC name of 8-(ethylideneamino)octa-5,7-diene-3-thiol?
The IUPAC name of 8-(ethylideneamino)octa-5,7-diene-3-thiol (CID 123795431) is 8-(ethylideneamino)octa-5,7-diene-3-thiol.
What is the SMILES notation for 8-(ethylideneamino)octa-5,7-diene-3-thiol?
The canonical SMILES for 8-(ethylideneamino)octa-5,7-diene-3-thiol is C/C=N/C=CC=CCC(S)CC.
What is the InChIKey of 8-(ethylideneamino)octa-5,7-diene-3-thiol?
The InChIKey is UNFVPXRIZUZBRW-KGQHQGJESA-N. The full InChI is InChI=1S/C10H17NS/c1-3-10(12)8-6-5-7-9-11-4-2/h4-7,9-10,12H,3,8H2,1-2H3/b6-5?,9-7?,11-4+.
What are the key properties of 8-(ethylideneamino)octa-5,7-diene-3-thiol?
8-(ethylideneamino)octa-5,7-diene-3-thiol has a molecular weight of 183.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethylideneamino)octa-5,7-diene-3-thiol is sourced from PubChem (CID 123795431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).