O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate

C15H13NOS — CID 59131718

IUPACO-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate
SMILESS=C(Oc1ccc2c(c1)CCN2)c1ccccc1
InChIInChI=1S/C15H13NOS/c18-15(11-4-2-1-3-5-11)17-13-6-7-14-12(10-13)8-9-16-14/h1-7,10,16H,8-9H2
InChIKeyXCAPNFUEQFITMI-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.41
Rot. Bonds2

About O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate

O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate (PubChem CID 59131718) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate.

Molecular Properties

Compound NameO-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate
PubChem CID59131718
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC NameO-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate
SMILESS=C(Oc1ccc2c(c1)CCN2)c1ccccc1
InChIInChI=1S/C15H13NOS/c18-15(11-4-2-1-3-5-11)17-13-6-7-14-12(10-13)8-9-16-14/h1-7,10,16H,8-9H2
InChIKeyXCAPNFUEQFITMI-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2,3-dihydro-1H-indole
CID 10701974
N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 4195577
5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-1H-indole
CID 11724369
n,n-Dimethyl 2-(5-methoxy-2,3-dihydro-1h-indol-3-yl)ethylamine
CID 11806221
6-Methoxy-4-methylquinoline-2-thiol
CID 935963
3-Ethyl-6-methoxy-2-methylquinoline-4-thiol
CID 790792
8-methoxy-4,4-dimethyl-2-phenyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
CID 1000186
8-ethoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione
CID 1841561
8-methoxy-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione
CID 1983334
4-Quinolinethiol, 6-methoxy-2-methyl-
CID 762811
5-(Benzyloxy)-2,3-dihydro-1H-indole
CID 16794881
6-(Benzyloxy)-1,2,3,4-tetrahydroquinoline
CID 22339290

Frequently Asked Questions

What is the IUPAC name of O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate?
The IUPAC name of O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate (CID 59131718) is O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate.
What is the SMILES notation for O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate?
The canonical SMILES for O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate is S=C(Oc1ccc2c(c1)CCN2)c1ccccc1.
What is the InChIKey of O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate?
The InChIKey is XCAPNFUEQFITMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS/c18-15(11-4-2-1-3-5-11)17-13-6-7-14-12(10-13)8-9-16-14/h1-7,10,16H,8-9H2.
What are the key properties of O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate?
O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate has a molecular weight of 255.34 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,3-dihydro-1H-indol-5-yl) benzenecarbothioate is sourced from PubChem (CID 59131718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).