S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate

C18H13NOS — CID 174291887

IUPACS-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate
SMILESC#Cc1ccc(SC(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H13NOS/c1-2-13-7-9-15(10-8-13)21-18(20)11-14-12-19-17-6-4-3-5-16(14)17/h1,3-10,12,19H,11H2
InChIKeyCXSVAASKRVWCFI-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.01
Rot. Bonds3

About S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate

S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate (PubChem CID 174291887) has the molecular formula C18H13NOS and a molecular weight of 291.38 g/mol. Its IUPAC name is S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate.

Molecular Properties

Compound NameS-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate
PubChem CID174291887
Molecular FormulaC18H13NOS
Molecular Weight291.38 g/mol
Exact Mass291.07
IUPAC NameS-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate
SMILESC#Cc1ccc(SC(=O)Cc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H13NOS/c1-2-13-7-9-15(10-8-13)21-18(20)11-14-12-19-17-6-4-3-5-16(14)17/h1,3-10,12,19H,11H2
InChIKeyCXSVAASKRVWCFI-UHFFFAOYSA-N
XLogP4.01
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-3-yl)but-3-yn-2-one
CID 175799304
chloro 2-(1H-indol-3-yl)acetate
CID 174694401
CID 87710053
CID 87710053
N-hex-5-ynyl-2-(1H-indol-3-yl)acetamide
CID 113256112
bis(3-(1H-indol-3-yl)-2-oxopropanoate);lead(2+)
CID 87710054
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
N-but-3-yn-2-yl-2-(1H-indol-3-yl)acetamide
CID 114389821
2-(1H-indol-3-ylmethyl)prop-2-enoic acid
CID 10081533
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418

Frequently Asked Questions

What is the IUPAC name of S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate?
The IUPAC name of S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate (CID 174291887) is S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate.
What is the SMILES notation for S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate?
The canonical SMILES for S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate is C#Cc1ccc(SC(=O)Cc2c[nH]c3ccccc23)cc1.
What is the InChIKey of S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate?
The InChIKey is CXSVAASKRVWCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NOS/c1-2-13-7-9-15(10-8-13)21-18(20)11-14-12-19-17-6-4-3-5-16(14)17/h1,3-10,12,19H,11H2.
What are the key properties of S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate?
S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate has a molecular weight of 291.38 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-ethynylphenyl) 2-(1H-indol-3-yl)ethanethioate is sourced from PubChem (CID 174291887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).