(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile

C15H13NO4S — CID 68943906

IUPAC(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)/C(C#N)=C/c2ccoc2)cc1
InChIInChI=1S/C15H13NO4S/c1-19-14-4-2-12(3-5-14)11-21(17,18)15(9-16)8-13-6-7-20-10-13/h2-8,10H,11H2,1H3/b15-8+
InChIKeyYBPGOBIYYHOWPN-OVCLIPMQSA-N
MW303.34 g/mol
LogP2.77
Rot. Bonds5

About (E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile

(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile (PubChem CID 68943906) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is (E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
PubChem CID68943906
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
SMILESCOc1ccc(CS(=O)(=O)/C(C#N)=C/c2ccoc2)cc1
InChIInChI=1S/C15H13NO4S/c1-19-14-4-2-12(3-5-14)11-21(17,18)15(9-16)8-13-6-7-20-10-13/h2-8,10H,11H2,1H3/b15-8+
InChIKeyYBPGOBIYYHOWPN-OVCLIPMQSA-N
XLogP2.77
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68943321
3-(3-amino-4-fluorophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68940938
(E)-2-benzylsulfonyl-3-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 25052505
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enenitrile
CID 68946998
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68943130
2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68990347
(Z)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile
CID 68943900
(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68949487
2-[(4-fluorophenyl)methylsulfonyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 68948643
(E)-2-benzylsulfonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 25052597
[4-[(E)-2-cyano-2-[(4-fluorophenyl)methylsulfonyl]ethenyl]phenyl] acetate
CID 25052474
2-[(4-chlorophenyl)methylsulfonyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 68945199

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile (CID 68943906) is (E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile is COc1ccc(CS(=O)(=O)/C(C#N)=C/c2ccoc2)cc1.
What is the InChIKey of (E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
The InChIKey is YBPGOBIYYHOWPN-OVCLIPMQSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-19-14-4-2-12(3-5-14)11-21(17,18)15(9-16)8-13-6-7-20-10-13/h2-8,10H,11H2,1H3/b15-8+.
What are the key properties of (E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile?
(E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile has a molecular weight of 303.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-3-yl)-2-[(4-methoxyphenyl)methylsulfonyl]prop-2-enenitrile is sourced from PubChem (CID 68943906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).