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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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).