1-ethynyl-2-(methylsulfanylmethyl)benzene

C10H10S — CID 129210852

IUPAC1-ethynyl-2-(methylsulfanylmethyl)benzene
SMILESC#Cc1ccccc1CSC
InChIInChI=1S/C10H10S/c1-3-9-6-4-5-7-10(9)8-11-2/h1,4-7H,8H2,2H3
InChIKeyAWUFBOAYVQATRK-UHFFFAOYSA-N
MW162.26 g/mol
LogP2.53
Rot. Bonds2

About 1-ethynyl-2-(methylsulfanylmethyl)benzene

1-ethynyl-2-(methylsulfanylmethyl)benzene (PubChem CID 129210852) has the molecular formula C10H10S and a molecular weight of 162.26 g/mol. Its IUPAC name is 1-ethynyl-2-(methylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-ethynyl-2-(methylsulfanylmethyl)benzene
PubChem CID129210852
Molecular FormulaC10H10S
Molecular Weight162.26 g/mol
Exact Mass162.05
IUPAC Name1-ethynyl-2-(methylsulfanylmethyl)benzene
SMILESC#Cc1ccccc1CSC
InChIInChI=1S/C10H10S/c1-3-9-6-4-5-7-10(9)8-11-2/h1,4-7H,8H2,2H3
InChIKeyAWUFBOAYVQATRK-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene
CID 175242226
1-bromo-2-(methylsulfanylmethyl)benzene
CID 4108138
1-chloro-2-(methylsulfanylmethyl)benzene;ethane
CID 162765163
1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene
CID 175275866
2-(2-ethynylphenyl)acetamide
CID 53342997
3-(2-ethynylphenyl)propanal
CID 119081838
2-(2-ethynylphenyl)ethyl-[2-(2-ethynylphenyl)ethyl-dimethylsilyl]oxy-dimethylsilane
CID 139701838
1-bromo-4-[(2-ethynylphenyl)methyl]benzene
CID 170712885
1-ethoxy-2-(methylsulfanylmethyl)benzene
CID 130225008
ethane;1-ethynyl-2-methylbenzene
CID 142087520
2-[(2-ethynylphenyl)methyl]isoindole-1,3-dione
CID 90051753
ethane;2-(methylsulfanylmethyl)benzoic acid
CID 145108168

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(methylsulfanylmethyl)benzene?
The IUPAC name of 1-ethynyl-2-(methylsulfanylmethyl)benzene (CID 129210852) is 1-ethynyl-2-(methylsulfanylmethyl)benzene.
What is the SMILES notation for 1-ethynyl-2-(methylsulfanylmethyl)benzene?
The canonical SMILES for 1-ethynyl-2-(methylsulfanylmethyl)benzene is C#Cc1ccccc1CSC.
What is the InChIKey of 1-ethynyl-2-(methylsulfanylmethyl)benzene?
The InChIKey is AWUFBOAYVQATRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S/c1-3-9-6-4-5-7-10(9)8-11-2/h1,4-7H,8H2,2H3.
What are the key properties of 1-ethynyl-2-(methylsulfanylmethyl)benzene?
1-ethynyl-2-(methylsulfanylmethyl)benzene has a molecular weight of 162.26 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(methylsulfanylmethyl)benzene is sourced from PubChem (CID 129210852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).