(3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol

C14H23NS — CID 134526773

IUPAC(3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol
SMILESCC(C)=N/C=C/CC=CCC/C=C/C(C)S
InChIInChI=1S/C14H23NS/c1-13(2)15-12-10-8-6-4-5-7-9-11-14(3)16/h4,6,9-12,14,16H,5,7-8H2,1-3H3/b6-4?,11-9+,12-10+
InChIKeyPOTWLOZFCVCYPF-SGEYMFIWSA-N
MW237.41 g/mol
LogP4.58
Rot. Bonds7

About (3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol

(3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol (PubChem CID 134526773) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is (3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol.

Molecular Properties

Compound Name(3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol
PubChem CID134526773
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name(3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol
SMILESCC(C)=N/C=C/CC=CCC/C=C/C(C)S
InChIInChI=1S/C14H23NS/c1-13(2)15-12-10-8-6-4-5-7-9-11-14(3)16/h4,6,9-12,14,16H,5,7-8H2,1-3H3/b6-4?,11-9+,12-10+
InChIKeyPOTWLOZFCVCYPF-SGEYMFIWSA-N
XLogP4.58
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.58
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': '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 (3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol?
The IUPAC name of (3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol (CID 134526773) is (3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol.
What is the SMILES notation for (3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol?
The canonical SMILES for (3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol is CC(C)=N/C=C/CC=CCC/C=C/C(C)S.
What is the InChIKey of (3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol?
The InChIKey is POTWLOZFCVCYPF-SGEYMFIWSA-N. The full InChI is InChI=1S/C14H23NS/c1-13(2)15-12-10-8-6-4-5-7-9-11-14(3)16/h4,6,9-12,14,16H,5,7-8H2,1-3H3/b6-4?,11-9+,12-10+.
What are the key properties of (3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol?
(3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol has a molecular weight of 237.41 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,10E)-11-(propan-2-ylideneamino)undeca-3,7,10-triene-2-thiol is sourced from PubChem (CID 134526773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).