3-phenylprop-2-ynyl methylsulfanylformate

C11H10O2S — CID 121220624

IUPAC3-phenylprop-2-ynyl methylsulfanylformate
SMILESCSC(=O)OCC#Cc1ccccc1
InChIInChI=1S/C11H10O2S/c1-14-11(12)13-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,9H2,1H3
InChIKeyHNTMECYLRHJJIS-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.54
Rot. Bonds1

About 3-phenylprop-2-ynyl methylsulfanylformate

3-phenylprop-2-ynyl methylsulfanylformate (PubChem CID 121220624) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-phenylprop-2-ynyl methylsulfanylformate.

Molecular Properties

Compound Name3-phenylprop-2-ynyl methylsulfanylformate
PubChem CID121220624
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name3-phenylprop-2-ynyl methylsulfanylformate
SMILESCSC(=O)OCC#Cc1ccccc1
InChIInChI=1S/C11H10O2S/c1-14-11(12)13-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,9H2,1H3
InChIKeyHNTMECYLRHJJIS-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-O,1-O-diethyl 2-O-(3-phenylprop-2-ynyl) ethene-1,1,2-tricarboxylate
CID 10969566
3-phenylprop-2-ynyl 2-ethenoxyacetate
CID 20688866
1-hydroxy-1-(3-phenylprop-2-ynoxy)prop-1-ene-2-diazonium
CID 57359118
2-amino-N-(3-phenylprop-2-ynyl)acetamide
CID 112687685
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
1-ethyl-2-(3-phenylprop-2-ynoxy)benzene
CID 64765483
3-methyl-6-oxo-3-(3-phenylprop-2-ynoxycarbonyl)cyclohexene-1-carboxylic acid
CID 176555381
2-[2-[2-[2-(3-phenylprop-2-ynoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 142548631
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
3-(2-methylpropoxy)prop-1-ynylbenzene
CID 130395196
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294
3-phenylprop-2-ynyl 3-(3-phenylmethoxyphenyl)prop-2-ynoate
CID 19751558

Frequently Asked Questions

What is the IUPAC name of 3-phenylprop-2-ynyl methylsulfanylformate?
The IUPAC name of 3-phenylprop-2-ynyl methylsulfanylformate (CID 121220624) is 3-phenylprop-2-ynyl methylsulfanylformate.
What is the SMILES notation for 3-phenylprop-2-ynyl methylsulfanylformate?
The canonical SMILES for 3-phenylprop-2-ynyl methylsulfanylformate is CSC(=O)OCC#Cc1ccccc1.
What is the InChIKey of 3-phenylprop-2-ynyl methylsulfanylformate?
The InChIKey is HNTMECYLRHJJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-14-11(12)13-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,9H2,1H3.
What are the key properties of 3-phenylprop-2-ynyl methylsulfanylformate?
3-phenylprop-2-ynyl methylsulfanylformate has a molecular weight of 206.27 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynyl methylsulfanylformate is sourced from PubChem (CID 121220624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).