S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate

C15H11ClOS — CID 10039042

IUPACS-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
SMILESO=C(/C=C/c1ccc(Cl)cc1)Sc1ccccc1
InChIInChI=1S/C15H11ClOS/c16-13-9-6-12(7-10-13)8-11-15(17)18-14-4-2-1-3-5-14/h1-11H/b11-8+
InChIKeyDIJPPESGYSCCHU-DHZHZOJOSA-N
MW274.77 g/mol
LogP4.67
Rot. Bonds3

About S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate

S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate (PubChem CID 10039042) has the molecular formula C15H11ClOS and a molecular weight of 274.77 g/mol. Its IUPAC name is S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate.

Molecular Properties

Compound NameS-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
PubChem CID10039042
Molecular FormulaC15H11ClOS
Molecular Weight274.77 g/mol
Exact Mass274.02
IUPAC NameS-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
SMILESO=C(/C=C/c1ccc(Cl)cc1)Sc1ccccc1
InChIInChI=1S/C15H11ClOS/c16-13-9-6-12(7-10-13)8-11-15(17)18-14-4-2-1-3-5-14/h1-11H/b11-8+
InChIKeyDIJPPESGYSCCHU-DHZHZOJOSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 54.67
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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Related Compounds

S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-(4-chlorophenyl) 3-(4-ethoxyphenyl)prop-2-enethioate
CID 678954
S-(4-bromophenyl) (E)-3-phenylprop-2-enethioate
CID 100922757
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 173256953
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
CID 59090945
CID 59090945
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
1-chloro-4-[(E)-2-(4-chlorophenyl)-1-phenylethenyl]sulfanylbenzene
CID 56956432

Frequently Asked Questions

What is the IUPAC name of S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate?
The IUPAC name of S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate (CID 10039042) is S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate.
What is the SMILES notation for S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate?
The canonical SMILES for S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate is O=C(/C=C/c1ccc(Cl)cc1)Sc1ccccc1.
What is the InChIKey of S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate?
The InChIKey is DIJPPESGYSCCHU-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H11ClOS/c16-13-9-6-12(7-10-13)8-11-15(17)18-14-4-2-1-3-5-14/h1-11H/b11-8+.
What are the key properties of S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate?
S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate has a molecular weight of 274.77 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate is sourced from PubChem (CID 10039042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).