4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile

C18H16ClNOS — CID 10687830

IUPAC4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CS/C=C\COCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClNOS/c19-18-4-1-3-17(11-18)13-21-9-2-10-22-14-16-7-5-15(12-20)6-8-16/h1-8,10-11H,9,13-14H2/b10-2-
InChIKeyBQOGVFRPLJQNLB-SGAXSIHGSA-N
MW329.85 g/mol
LogP5.18
Rot. Bonds7

About 4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile

4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile (PubChem CID 10687830) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is 4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile
PubChem CID10687830
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC Name4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CS/C=C\COCc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H16ClNOS/c19-18-4-1-3-17(11-18)13-21-9-2-10-22-14-16-7-5-15(12-20)6-8-16/h1-8,10-11H,9,13-14H2/b10-2-
InChIKeyBQOGVFRPLJQNLB-SGAXSIHGSA-N
XLogP5.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.85
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile (CID 10687830) is 4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CS/C=C\COCc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile?
The InChIKey is BQOGVFRPLJQNLB-SGAXSIHGSA-N. The full InChI is InChI=1S/C18H16ClNOS/c19-18-4-1-3-17(11-18)13-21-9-2-10-22-14-16-7-5-15(12-20)6-8-16/h1-8,10-11H,9,13-14H2/b10-2-.
What are the key properties of 4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile?
4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile has a molecular weight of 329.85 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[(3-chlorophenyl)methoxy]prop-1-enyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 10687830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).