S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate

C14H15NOS — CID 101096450

IUPACS-(4-methylphenyl) (E)-6-cyanohex-2-enethioate
SMILESCc1ccc(SC(=O)/C=C/CCCC#N)cc1
InChIInChI=1S/C14H15NOS/c1-12-7-9-13(10-8-12)17-14(16)6-4-2-3-5-11-15/h4,6-10H,2-3,5H2,1H3/b6-4+
InChIKeyUVEPAOYIQCRDGU-GQCTYLIASA-N
MW245.35 g/mol
LogP3.86
Rot. Bonds5

About S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate

S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate (PubChem CID 101096450) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (E)-6-cyanohex-2-enethioate
PubChem CID101096450
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC NameS-(4-methylphenyl) (E)-6-cyanohex-2-enethioate
SMILESCc1ccc(SC(=O)/C=C/CCCC#N)cc1
InChIInChI=1S/C14H15NOS/c1-12-7-9-13(10-8-12)17-14(16)6-4-2-3-5-11-15/h4,6-10H,2-3,5H2,1H3/b6-4+
InChIKeyUVEPAOYIQCRDGU-GQCTYLIASA-N
XLogP3.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate?
The IUPAC name of S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate (CID 101096450) is S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate.
What is the SMILES notation for S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate?
The canonical SMILES for S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate is Cc1ccc(SC(=O)/C=C/CCCC#N)cc1.
What is the InChIKey of S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate?
The InChIKey is UVEPAOYIQCRDGU-GQCTYLIASA-N. The full InChI is InChI=1S/C14H15NOS/c1-12-7-9-13(10-8-12)17-14(16)6-4-2-3-5-11-15/h4,6-10H,2-3,5H2,1H3/b6-4+.
What are the key properties of S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate?
S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate has a molecular weight of 245.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (E)-6-cyanohex-2-enethioate is sourced from PubChem (CID 101096450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).