S-methyl 2,3-dihydro-1H-indole-7-carbothioate

C10H11NOS — CID 14547561

IUPACS-methyl 2,3-dihydro-1H-indole-7-carbothioate
SMILESCSC(=O)c1cccc2c1NCC2
InChIInChI=1S/C10H11NOS/c1-13-10(12)8-4-2-3-7-5-6-11-9(7)8/h2-4,11H,5-6H2,1H3
InChIKeyXAEMZAGEPFHTPA-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.16
Rot. Bonds1

About S-methyl 2,3-dihydro-1H-indole-7-carbothioate

S-methyl 2,3-dihydro-1H-indole-7-carbothioate (PubChem CID 14547561) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is S-methyl 2,3-dihydro-1H-indole-7-carbothioate.

Molecular Properties

Compound NameS-methyl 2,3-dihydro-1H-indole-7-carbothioate
PubChem CID14547561
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC NameS-methyl 2,3-dihydro-1H-indole-7-carbothioate
SMILESCSC(=O)c1cccc2c1NCC2
InChIInChI=1S/C10H11NOS/c1-13-10(12)8-4-2-3-7-5-6-11-9(7)8/h2-4,11H,5-6H2,1H3
InChIKeyXAEMZAGEPFHTPA-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1H-indol-7-yl(phenyl)methanone
CID 2741892
1-(2,3-Dihydro-1H-indol-5-yl)ethan-1-one
CID 253117
Indoline-7-carboxaldehyde
CID 1481333
(1,2,3,4,5,6-14C6)cyclohexatrienyl(2,3-dihydro-1H-indol-7-yl)methanone
CID 90673791
Methanone, (2,3-dihydro-1H-indol-7-yl)(4-fluorophenyl)-
CID 800771
1,2-dihydro-3H-indol-3-one
CID 230915
7-Methyl-3-methylsulfanyl-1,3-dihydro-indol-2-one
CID 11790058
Indoline-7-carboxamide
CID 12018256
2-Vinylindolin-3-one
CID 117642237
1,4-Dihydrothieno(3,4-b)quinolin-9(3H)-one
CID 288510
(2-fluorophenyl)-(2-methyl-2,3-dihydro-1H-indol-7-yl)methanone
CID 10244079
7-(4-Fluorobenzoyl)-3-methylthioindolin-2-one
CID 13394282

Frequently Asked Questions

What is the IUPAC name of S-methyl 2,3-dihydro-1H-indole-7-carbothioate?
The IUPAC name of S-methyl 2,3-dihydro-1H-indole-7-carbothioate (CID 14547561) is S-methyl 2,3-dihydro-1H-indole-7-carbothioate.
What is the SMILES notation for S-methyl 2,3-dihydro-1H-indole-7-carbothioate?
The canonical SMILES for S-methyl 2,3-dihydro-1H-indole-7-carbothioate is CSC(=O)c1cccc2c1NCC2.
What is the InChIKey of S-methyl 2,3-dihydro-1H-indole-7-carbothioate?
The InChIKey is XAEMZAGEPFHTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-13-10(12)8-4-2-3-7-5-6-11-9(7)8/h2-4,11H,5-6H2,1H3.
What are the key properties of S-methyl 2,3-dihydro-1H-indole-7-carbothioate?
S-methyl 2,3-dihydro-1H-indole-7-carbothioate has a molecular weight of 193.27 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2,3-dihydro-1H-indole-7-carbothioate is sourced from PubChem (CID 14547561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).