(Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile

C15H13NOS — CID 177491829

IUPAC(Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile
SMILESCc1ccc(SC/C(C#N)=C\c2ccco2)cc1
InChIInChI=1S/C15H13NOS/c1-12-4-6-15(7-5-12)18-11-13(10-16)9-14-3-2-8-17-14/h2-9H,11H2,1H3/b13-9-
InChIKeyAILWLCRTTOJDCE-LCYFTJDESA-N
MW255.34 g/mol
LogP4.29
Rot. Bonds4

About (Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile

(Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile (PubChem CID 177491829) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is (Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile
PubChem CID177491829
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name(Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile
SMILESCc1ccc(SC/C(C#N)=C\c2ccco2)cc1
InChIInChI=1S/C15H13NOS/c1-12-4-6-15(7-5-12)18-11-13(10-16)9-14-3-2-8-17-14/h2-9H,11H2,1H3/b13-9-
InChIKeyAILWLCRTTOJDCE-LCYFTJDESA-N
XLogP4.29
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 54.29
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 (Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile (CID 177491829) is (Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile is Cc1ccc(SC/C(C#N)=C\c2ccco2)cc1.
What is the InChIKey of (Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile?
The InChIKey is AILWLCRTTOJDCE-LCYFTJDESA-N. The full InChI is InChI=1S/C15H13NOS/c1-12-4-6-15(7-5-12)18-11-13(10-16)9-14-3-2-8-17-14/h2-9H,11H2,1H3/b13-9-.
What are the key properties of (Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile?
(Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile has a molecular weight of 255.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(furan-2-yl)-2-[(4-methylphenyl)sulfanylmethyl]prop-2-enenitrile is sourced from PubChem (CID 177491829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).