(2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol

C14H13PS — CID 155392867

IUPAC(2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol
SMILES[H]/P=C/c1ccc(C#C/C=C/C=C(/C)S)cc1
InChIInChI=1S/C14H13PS/c1-12(16)5-3-2-4-6-13-7-9-14(11-15)10-8-13/h2-3,5,7-11,15-16H,1H3/b3-2+,12-5-
InChIKeyXYJAOVXQDIAZQO-JUIVEEMKSA-N
MW244.30 g/mol
LogP3.72
Rot. Bonds2

About (2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol

(2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol (PubChem CID 155392867) has the molecular formula C14H13PS and a molecular weight of 244.30 g/mol. Its IUPAC name is (2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol.

Molecular Properties

Compound Name(2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol
PubChem CID155392867
Molecular FormulaC14H13PS
Molecular Weight244.30 g/mol
Exact Mass244.05
IUPAC Name(2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol
SMILES[H]/P=C/c1ccc(C#C/C=C/C=C(/C)S)cc1
InChIInChI=1S/C14H13PS/c1-12(16)5-3-2-4-6-13-7-9-14(11-15)10-8-13/h2-3,5,7-11,15-16H,1H3/b3-2+,12-5-
InChIKeyXYJAOVXQDIAZQO-JUIVEEMKSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol?
The IUPAC name of (2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol (CID 155392867) is (2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol.
What is the SMILES notation for (2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol?
The canonical SMILES for (2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol is [H]/P=C/c1ccc(C#C/C=C/C=C(/C)S)cc1.
What is the InChIKey of (2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol?
The InChIKey is XYJAOVXQDIAZQO-JUIVEEMKSA-N. The full InChI is InChI=1S/C14H13PS/c1-12(16)5-3-2-4-6-13-7-9-14(11-15)10-8-13/h2-3,5,7-11,15-16H,1H3/b3-2+,12-5-.
What are the key properties of (2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol?
(2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol has a molecular weight of 244.30 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-7-[4-(phosphanylidenemethyl)phenyl]hepta-2,4-dien-6-yne-2-thiol is sourced from PubChem (CID 155392867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).