S-cyano (E)-3-(furan-2-yl)prop-2-enethioate

C8H5NO2S — CID 56688094

IUPACS-cyano (E)-3-(furan-2-yl)prop-2-enethioate
SMILESN#CSC(=O)/C=C/c1ccco1
InChIInChI=1S/C8H5NO2S/c9-6-12-8(10)4-3-7-2-1-5-11-7/h1-5H/b4-3+
InChIKeyGQEOSNRXDQSSFW-ONEGZZNKSA-N
MW179.20 g/mol
LogP2.03
Rot. Bonds2

About S-cyano (E)-3-(furan-2-yl)prop-2-enethioate

S-cyano (E)-3-(furan-2-yl)prop-2-enethioate (PubChem CID 56688094) has the molecular formula C8H5NO2S and a molecular weight of 179.20 g/mol. Its IUPAC name is S-cyano (E)-3-(furan-2-yl)prop-2-enethioate.

Molecular Properties

Compound NameS-cyano (E)-3-(furan-2-yl)prop-2-enethioate
PubChem CID56688094
Molecular FormulaC8H5NO2S
Molecular Weight179.20 g/mol
Exact Mass179.00
IUPAC NameS-cyano (E)-3-(furan-2-yl)prop-2-enethioate
SMILESN#CSC(=O)/C=C/c1ccco1
InChIInChI=1S/C8H5NO2S/c9-6-12-8(10)4-3-7-2-1-5-11-7/h1-5H/b4-3+
InChIKeyGQEOSNRXDQSSFW-ONEGZZNKSA-N
XLogP2.03
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

CID 59090942
CID 59090942
3-(furan-2-yl)prop-2-enoic acid
CID 159116571
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
(E)-3-(furan-2-yl)-N,N-dimethylprop-2-enamide
CID 11480633
(E)-1-amino-4-(furan-2-yl)but-3-en-2-one
CID 82502541
(E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842503
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
(Z)-1-(4-fluorophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 11550283
1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 2859153
(E)-3-(furan-2-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271007
(1E,4Z)-1-(furan-2-yl)-5-phenylpenta-1,4-dien-3-one
CID 92904073
(1E)-1-(furan-2-yl)-4-methylhexa-1,4,5-trien-3-one
CID 102297621

Frequently Asked Questions

What is the IUPAC name of S-cyano (E)-3-(furan-2-yl)prop-2-enethioate?
The IUPAC name of S-cyano (E)-3-(furan-2-yl)prop-2-enethioate (CID 56688094) is S-cyano (E)-3-(furan-2-yl)prop-2-enethioate.
What is the SMILES notation for S-cyano (E)-3-(furan-2-yl)prop-2-enethioate?
The canonical SMILES for S-cyano (E)-3-(furan-2-yl)prop-2-enethioate is N#CSC(=O)/C=C/c1ccco1.
What is the InChIKey of S-cyano (E)-3-(furan-2-yl)prop-2-enethioate?
The InChIKey is GQEOSNRXDQSSFW-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H5NO2S/c9-6-12-8(10)4-3-7-2-1-5-11-7/h1-5H/b4-3+.
What are the key properties of S-cyano (E)-3-(furan-2-yl)prop-2-enethioate?
S-cyano (E)-3-(furan-2-yl)prop-2-enethioate has a molecular weight of 179.20 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyano (E)-3-(furan-2-yl)prop-2-enethioate is sourced from PubChem (CID 56688094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).