S-phenyl (Z)-3,4-dimethoxypent-3-enethioate

C13H16O3S — CID 134900397

IUPACS-phenyl (Z)-3,4-dimethoxypent-3-enethioate
SMILESCO/C(C)=C(/CC(=O)Sc1ccccc1)OC
InChIInChI=1S/C13H16O3S/c1-10(15-2)12(16-3)9-13(14)17-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/b12-10-
InChIKeyMYJJCDBTIQFYSM-BENRWUELSA-N
MW252.34 g/mol
LogP3.22
Rot. Bonds5

About S-phenyl (Z)-3,4-dimethoxypent-3-enethioate

S-phenyl (Z)-3,4-dimethoxypent-3-enethioate (PubChem CID 134900397) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is S-phenyl (Z)-3,4-dimethoxypent-3-enethioate.

Molecular Properties

Compound NameS-phenyl (Z)-3,4-dimethoxypent-3-enethioate
PubChem CID134900397
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC NameS-phenyl (Z)-3,4-dimethoxypent-3-enethioate
SMILESCO/C(C)=C(/CC(=O)Sc1ccccc1)OC
InChIInChI=1S/C13H16O3S/c1-10(15-2)12(16-3)9-13(14)17-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/b12-10-
InChIKeyMYJJCDBTIQFYSM-BENRWUELSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (Z)-3,4-dimethoxypent-3-enethioate?
The IUPAC name of S-phenyl (Z)-3,4-dimethoxypent-3-enethioate (CID 134900397) is S-phenyl (Z)-3,4-dimethoxypent-3-enethioate.
What is the SMILES notation for S-phenyl (Z)-3,4-dimethoxypent-3-enethioate?
The canonical SMILES for S-phenyl (Z)-3,4-dimethoxypent-3-enethioate is CO/C(C)=C(/CC(=O)Sc1ccccc1)OC.
What is the InChIKey of S-phenyl (Z)-3,4-dimethoxypent-3-enethioate?
The InChIKey is MYJJCDBTIQFYSM-BENRWUELSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10(15-2)12(16-3)9-13(14)17-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/b12-10-.
What are the key properties of S-phenyl (Z)-3,4-dimethoxypent-3-enethioate?
S-phenyl (Z)-3,4-dimethoxypent-3-enethioate has a molecular weight of 252.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (Z)-3,4-dimethoxypent-3-enethioate is sourced from PubChem (CID 134900397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).