S-ethyl 2,3-dihydroindole-1-carbothioate

C11H13NOS — CID 46914254

IUPACS-ethyl 2,3-dihydroindole-1-carbothioate
SMILESCCSC(=O)N1CCc2ccccc21
InChIInChI=1S/C11H13NOS/c1-2-14-11(13)12-8-7-9-5-3-4-6-10(9)12/h3-6H,2,7-8H2,1H3
InChIKeyRLLMBZYIJXQOEK-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.92
Rot. Bonds1

About S-ethyl 2,3-dihydroindole-1-carbothioate

S-ethyl 2,3-dihydroindole-1-carbothioate (PubChem CID 46914254) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is S-ethyl 2,3-dihydroindole-1-carbothioate.

Molecular Properties

Compound NameS-ethyl 2,3-dihydroindole-1-carbothioate
PubChem CID46914254
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC NameS-ethyl 2,3-dihydroindole-1-carbothioate
SMILESCCSC(=O)N1CCc2ccccc21
InChIInChI=1S/C11H13NOS/c1-2-14-11(13)12-8-7-9-5-3-4-6-10(9)12/h3-6H,2,7-8H2,1H3
InChIKeyRLLMBZYIJXQOEK-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2,3-dihydroindole-1-carboxamide
CID 2987329
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
CID 8990559
2,3-dihydroindole-1-carbothioic S-acid;propanamide
CID 87347076
N'-propyl-2,3-dihydroindole-1-carboximidamide
CID 62360656
3-chloro-1-(2,3-dihydroindol-1-yl)-2,2-dimethylpropan-1-one
CID 63679943
2-(diethylamino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 3028969
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
2-(2,3-dihydroindol-1-yl)-2-oxoethanesulfonyl chloride
CID 99980595
N'-ethyl-2,3-dihydroindole-1-carboximidamide
CID 62360655
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2,3-dihydroindole-1-carbothioate?
The IUPAC name of S-ethyl 2,3-dihydroindole-1-carbothioate (CID 46914254) is S-ethyl 2,3-dihydroindole-1-carbothioate.
What is the SMILES notation for S-ethyl 2,3-dihydroindole-1-carbothioate?
The canonical SMILES for S-ethyl 2,3-dihydroindole-1-carbothioate is CCSC(=O)N1CCc2ccccc21.
What is the InChIKey of S-ethyl 2,3-dihydroindole-1-carbothioate?
The InChIKey is RLLMBZYIJXQOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-2-14-11(13)12-8-7-9-5-3-4-6-10(9)12/h3-6H,2,7-8H2,1H3.
What are the key properties of S-ethyl 2,3-dihydroindole-1-carbothioate?
S-ethyl 2,3-dihydroindole-1-carbothioate has a molecular weight of 207.30 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2,3-dihydroindole-1-carbothioate is sourced from PubChem (CID 46914254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).