(3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one

C14H15NO2S — CID 10587504

IUPAC(3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one
SMILESCCCC/C=C/S/N=C1/OC(=O)c2ccccc21
InChIInChI=1S/C14H15NO2S/c1-2-3-4-7-10-18-15-13-11-8-5-6-9-12(11)14(16)17-13/h5-10H,2-4H2,1H3/b10-7+,15-13+
InChIKeyRTWJXNJGTPGMDW-GRVINKSSSA-N
MW261.35 g/mol
LogP3.96
Rot. Bonds5

About (3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one

(3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one (PubChem CID 10587504) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is (3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one
PubChem CID10587504
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one
SMILESCCCC/C=C/S/N=C1/OC(=O)c2ccccc21
InChIInChI=1S/C14H15NO2S/c1-2-3-4-7-10-18-15-13-11-8-5-6-9-12(11)14(16)17-13/h5-10H,2-4H2,1H3/b10-7+,15-13+
InChIKeyRTWJXNJGTPGMDW-GRVINKSSSA-N
XLogP3.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azane;2-benzofuran-1,3-dione;butane
CID 173276940
benzene;bis(2-benzofuran-1,3-dione);propane
CID 157076955
2-benzofuran-1,3-dione;ethane;propane
CID 91608967
(3Z)-3-butylidene-2-benzofuran-1-one;ethane
CID 143103273
azane;3-butylidene-2-benzofuran-1-one
CID 174279522
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
2-benzofuran-1,3-dione;ethane;methane;propane
CID 159420512
3-hex-1-enyl-2,3-dihydroisoindol-1-one
CID 174651574
5-dodec-1-enyl-2-benzofuran-1,3-dione
CID 173109553
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
4-[(E)-oct-1-enyl]-2-benzofuran-1,3-dione
CID 173139283
2-benzofuran-1,3-dione
CID 123741998

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one (CID 10587504) is (3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one is CCCC/C=C/S/N=C1/OC(=O)c2ccccc21.
What is the InChIKey of (3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one?
The InChIKey is RTWJXNJGTPGMDW-GRVINKSSSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-2-3-4-7-10-18-15-13-11-8-5-6-9-12(11)14(16)17-13/h5-10H,2-4H2,1H3/b10-7+,15-13+.
What are the key properties of (3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one?
(3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one has a molecular weight of 261.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-hex-1-enyl]sulfanylimino-2-benzofuran-1-one is sourced from PubChem (CID 10587504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).