1-ethynyl-2-(methoxymethylsulfanyl)benzene

C10H10OS — CID 125485734

IUPAC1-ethynyl-2-(methoxymethylsulfanyl)benzene
SMILESC#Cc1ccccc1SCOC
InChIInChI=1S/C10H10OS/c1-3-9-6-4-5-7-10(9)12-8-11-2/h1,4-7H,8H2,2H3
InChIKeyBXNBBJQLLOEVLP-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.36
Rot. Bonds3

About 1-ethynyl-2-(methoxymethylsulfanyl)benzene

1-ethynyl-2-(methoxymethylsulfanyl)benzene (PubChem CID 125485734) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 1-ethynyl-2-(methoxymethylsulfanyl)benzene.

Molecular Properties

Compound Name1-ethynyl-2-(methoxymethylsulfanyl)benzene
PubChem CID125485734
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name1-ethynyl-2-(methoxymethylsulfanyl)benzene
SMILESC#Cc1ccccc1SCOC
InChIInChI=1S/C10H10OS/c1-3-9-6-4-5-7-10(9)12-8-11-2/h1,4-7H,8H2,2H3
InChIKeyBXNBBJQLLOEVLP-UHFFFAOYSA-N
XLogP2.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene
CID 102254760
1-ethynyl-2-(methylsulfanylmethyl)benzene
CID 129210852
2-(methoxymethylsulfanyl)naphthalene
CID 54008940
1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene
CID 175242226
ethane;1-ethynyl-2-methylbenzene
CID 142087520
dimethyl 2-(2-ethynylphenyl)propanedioate
CID 101493084
ethyl 2-ethynylbenzoate
CID 11816148
1-ethynyl-2,3-bis(methoxymethoxy)benzene
CID 24745561
1-ethynyl-2-(3-methoxybut-3-en-2-yl)benzene
CID 144572953
ethyl N-(2-ethynylphenyl)methanimidate
CID 101206889
methyl 7-(2-ethynylphenyl)hept-2-en-6-ynoate
CID 71344031
1-ethyl-2-ethynylbenzene;7-thiabicyclo[2.2.1]hepta-1,3,5-triene
CID 175275866

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(methoxymethylsulfanyl)benzene?
The IUPAC name of 1-ethynyl-2-(methoxymethylsulfanyl)benzene (CID 125485734) is 1-ethynyl-2-(methoxymethylsulfanyl)benzene.
What is the SMILES notation for 1-ethynyl-2-(methoxymethylsulfanyl)benzene?
The canonical SMILES for 1-ethynyl-2-(methoxymethylsulfanyl)benzene is C#Cc1ccccc1SCOC.
What is the InChIKey of 1-ethynyl-2-(methoxymethylsulfanyl)benzene?
The InChIKey is BXNBBJQLLOEVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-3-9-6-4-5-7-10(9)12-8-11-2/h1,4-7H,8H2,2H3.
What are the key properties of 1-ethynyl-2-(methoxymethylsulfanyl)benzene?
1-ethynyl-2-(methoxymethylsulfanyl)benzene has a molecular weight of 178.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(methoxymethylsulfanyl)benzene is sourced from PubChem (CID 125485734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).