S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate

C14H14OS — CID 10513660

IUPACS-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate
SMILESC=C(C(=O)Sc1ccccc1)C1=CCCC1
InChIInChI=1S/C14H14OS/c1-11(12-7-5-6-8-12)14(15)16-13-9-3-2-4-10-13/h2-4,7,9-10H,1,5-6,8H2
InChIKeyLXZAYUTWNGVAMI-UHFFFAOYSA-N
MW230.33 g/mol
LogP3.97
Rot. Bonds3

About S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate

S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate (PubChem CID 10513660) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate.

Molecular Properties

Compound NameS-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate
PubChem CID10513660
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC NameS-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate
SMILESC=C(C(=O)Sc1ccccc1)C1=CCCC1
InChIInChI=1S/C14H14OS/c1-11(12-7-5-6-8-12)14(15)16-13-9-3-2-4-10-13/h2-4,7,9-10H,1,5-6,8H2
InChIKeyLXZAYUTWNGVAMI-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate?
The IUPAC name of S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate (CID 10513660) is S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate.
What is the SMILES notation for S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate?
The canonical SMILES for S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate is C=C(C(=O)Sc1ccccc1)C1=CCCC1.
What is the InChIKey of S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate?
The InChIKey is LXZAYUTWNGVAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c1-11(12-7-5-6-8-12)14(15)16-13-9-3-2-4-10-13/h2-4,7,9-10H,1,5-6,8H2.
What are the key properties of S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate?
S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate has a molecular weight of 230.33 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-(cyclopenten-1-yl)prop-2-enethioate is sourced from PubChem (CID 10513660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).