S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate

C17H17NO2S — CID 169458208

IUPACS-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2[nH]c3c(c2c1)CCCC3=O
InChIInChI=1S/C17H17NO2S/c1-11(19)21-9-3-4-12-7-8-15-14(10-12)13-5-2-6-16(20)17(13)18-15/h3-4,7-8,10,18H,2,5-6,9H2,1H3
InChIKeyOGMLJHZJNBQSGJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.98
Rot. Bonds3

About S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate

S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate (PubChem CID 169458208) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate
PubChem CID169458208
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameS-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc2[nH]c3c(c2c1)CCCC3=O
InChIInChI=1S/C17H17NO2S/c1-11(19)21-9-3-4-12-7-8-15-14(10-12)13-5-2-6-16(20)17(13)18-15/h3-4,7-8,10,18H,2,5-6,9H2,1H3
InChIKeyOGMLJHZJNBQSGJ-UHFFFAOYSA-N
XLogP3.98
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 170500123
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enyl] ethanethioate
CID 169456703
S-[3-(1H-indol-5-yl)prop-2-enyl] ethanethioate
CID 169457351
2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate
CID 171867124
S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
CID 169457916
6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 169487550
S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
CID 169457974
benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813718
3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)prop-2-ene-1-thiol
CID 169456122
2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile
CID 171871257
S-[3-[4-(bromomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458246

Frequently Asked Questions

What is the IUPAC name of S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate (CID 169458208) is S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc2[nH]c3c(c2c1)CCCC3=O.
What is the InChIKey of S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate?
The InChIKey is OGMLJHZJNBQSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-11(19)21-9-3-4-12-7-8-15-14(10-12)13-5-2-6-16(20)17(13)18-15/h3-4,7-8,10,18H,2,5-6,9H2,1H3.
What are the key properties of S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate?
S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate has a molecular weight of 299.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).