S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate

C23H23NOS2 — CID 101242711

IUPACS-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate
SMILESC=CCn1c(C(=O)SCCC/C=C/Sc2ccccc2)cc2ccccc21
InChIInChI=1S/C23H23NOS2/c1-2-15-24-21-14-8-7-11-19(21)18-22(24)23(25)27-17-10-4-9-16-26-20-12-5-3-6-13-20/h2-3,5-9,11-14,16,18H,1,4,10,15,17H2/b16-9+
InChIKeyJXAFBTZVFLINTN-CXUHLZMHSA-N
MW393.58 g/mol
LogP6.79
Rot. Bonds9

About S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate

S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate (PubChem CID 101242711) has the molecular formula C23H23NOS2 and a molecular weight of 393.58 g/mol. Its IUPAC name is S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate.

Molecular Properties

Compound NameS-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate
PubChem CID101242711
Molecular FormulaC23H23NOS2
Molecular Weight393.58 g/mol
Exact Mass393.12
IUPAC NameS-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate
SMILESC=CCn1c(C(=O)SCCC/C=C/Sc2ccccc2)cc2ccccc21
InChIInChI=1S/C23H23NOS2/c1-2-15-24-21-14-8-7-11-19(21)18-22(24)23(25)27-17-10-4-9-16-26-20-12-5-3-6-13-20/h2-3,5-9,11-14,16,18H,1,4,10,15,17H2/b16-9+
InChIKeyJXAFBTZVFLINTN-CXUHLZMHSA-N
XLogP6.79
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate?
The IUPAC name of S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate (CID 101242711) is S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate.
What is the SMILES notation for S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate?
The canonical SMILES for S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate is C=CCn1c(C(=O)SCCC/C=C/Sc2ccccc2)cc2ccccc21.
What is the InChIKey of S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate?
The InChIKey is JXAFBTZVFLINTN-CXUHLZMHSA-N. The full InChI is InChI=1S/C23H23NOS2/c1-2-15-24-21-14-8-7-11-19(21)18-22(24)23(25)27-17-10-4-9-16-26-20-12-5-3-6-13-20/h2-3,5-9,11-14,16,18H,1,4,10,15,17H2/b16-9+.
What are the key properties of S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate?
S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate has a molecular weight of 393.58 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-5-phenylsulfanylpent-4-enyl] 1-prop-2-enylindole-2-carbothioate is sourced from PubChem (CID 101242711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).