S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate

C25H29NO2S — CID 18185611

IUPACS-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate
SMILESCC(C)c1cc(/C=C(\C#N)C(=O)SCCCc2ccccc2)cc(C(C)C)c1O
InChIInChI=1S/C25H29NO2S/c1-17(2)22-14-20(15-23(18(3)4)24(22)27)13-21(16-26)25(28)29-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,27H,8,11-12H2,1-4H3/b21-13+
InChIKeyYQTSITJCAKSOOE-FYJGNVAPSA-N
MW407.58 g/mol
LogP6.44
Rot. Bonds8

About S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate

S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate (PubChem CID 18185611) has the molecular formula C25H29NO2S and a molecular weight of 407.58 g/mol. Its IUPAC name is S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate.

Molecular Properties

Compound NameS-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate
PubChem CID18185611
Molecular FormulaC25H29NO2S
Molecular Weight407.58 g/mol
Exact Mass407.19
IUPAC NameS-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate
SMILESCC(C)c1cc(/C=C(\C#N)C(=O)SCCCc2ccccc2)cc(C(C)C)c1O
InChIInChI=1S/C25H29NO2S/c1-17(2)22-14-20(15-23(18(3)4)24(22)27)13-21(16-26)25(28)29-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,27H,8,11-12H2,1-4H3/b21-13+
InChIKeyYQTSITJCAKSOOE-FYJGNVAPSA-N
XLogP6.44
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate?
The IUPAC name of S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate (CID 18185611) is S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate.
What is the SMILES notation for S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate?
The canonical SMILES for S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate is CC(C)c1cc(/C=C(\C#N)C(=O)SCCCc2ccccc2)cc(C(C)C)c1O.
What is the InChIKey of S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate?
The InChIKey is YQTSITJCAKSOOE-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H29NO2S/c1-17(2)22-14-20(15-23(18(3)4)24(22)27)13-21(16-26)25(28)29-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,27H,8,11-12H2,1-4H3/b21-13+.
What are the key properties of S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate?
S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate has a molecular weight of 407.58 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-phenylpropyl) (E)-2-cyano-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enethioate is sourced from PubChem (CID 18185611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).