3,3-bis(phenylsulfanyl)prop-2-enenitrile

C15H11NS2 — CID 14419382

IUPAC3,3-bis(phenylsulfanyl)prop-2-enenitrile
SMILESN#CC=C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H11NS2/c16-12-11-15(17-13-7-3-1-4-8-13)18-14-9-5-2-6-10-14/h1-11H
InChIKeyUPDWTQZMKLDLSS-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.94
Rot. Bonds4

About 3,3-bis(phenylsulfanyl)prop-2-enenitrile

3,3-bis(phenylsulfanyl)prop-2-enenitrile (PubChem CID 14419382) has the molecular formula C15H11NS2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3,3-bis(phenylsulfanyl)prop-2-enenitrile.

Molecular Properties

Compound Name3,3-bis(phenylsulfanyl)prop-2-enenitrile
PubChem CID14419382
Molecular FormulaC15H11NS2
Molecular Weight269.39 g/mol
Exact Mass269.03
IUPAC Name3,3-bis(phenylsulfanyl)prop-2-enenitrile
SMILESN#CC=C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H11NS2/c16-12-11-15(17-13-7-3-1-4-8-13)18-14-9-5-2-6-10-14/h1-11H
InChIKeyUPDWTQZMKLDLSS-UHFFFAOYSA-N
XLogP4.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(phenylsulfanyl)prop-2-enenitrile?
The IUPAC name of 3,3-bis(phenylsulfanyl)prop-2-enenitrile (CID 14419382) is 3,3-bis(phenylsulfanyl)prop-2-enenitrile.
What is the SMILES notation for 3,3-bis(phenylsulfanyl)prop-2-enenitrile?
The canonical SMILES for 3,3-bis(phenylsulfanyl)prop-2-enenitrile is N#CC=C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 3,3-bis(phenylsulfanyl)prop-2-enenitrile?
The InChIKey is UPDWTQZMKLDLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NS2/c16-12-11-15(17-13-7-3-1-4-8-13)18-14-9-5-2-6-10-14/h1-11H.
What are the key properties of 3,3-bis(phenylsulfanyl)prop-2-enenitrile?
3,3-bis(phenylsulfanyl)prop-2-enenitrile has a molecular weight of 269.39 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(phenylsulfanyl)prop-2-enenitrile is sourced from PubChem (CID 14419382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).