1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene

C13H16OS — CID 102254760

IUPAC1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene
SMILESCCCC#Cc1ccccc1SCOC
InChIInChI=1S/C13H16OS/c1-3-4-5-8-12-9-6-7-10-13(12)15-11-14-2/h6-7,9-10H,3-4,11H2,1-2H3
InChIKeyNMWWLRMHZDLDGY-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.53
Rot. Bonds4

About 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene

1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene (PubChem CID 102254760) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene.

Molecular Properties

Compound Name1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene
PubChem CID102254760
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene
SMILESCCCC#Cc1ccccc1SCOC
InChIInChI=1S/C13H16OS/c1-3-4-5-8-12-9-6-7-10-13(12)15-11-14-2/h6-7,9-10H,3-4,11H2,1-2H3
InChIKeyNMWWLRMHZDLDGY-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.53
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'}

Analyze 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethynyl-2-(methoxymethylsulfanyl)benzene
CID 125485734
2,2,2-trifluoro-1-(2-pent-1-ynylphenyl)ethanol
CID 141425088
2-pent-1-ynyl-N-propan-2-ylaniline
CID 146240108
2-pent-1-ynylbenzoic acid
CID 10419975
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-(4-methoxybut-1-ynyl)-2-phenylbenzene
CID 177491887
1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene
CID 71419140
N-[(2-pent-1-ynylphenyl)methyl]aniline
CID 101378600
1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene
CID 154719003
3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol
CID 169486057
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
CID 11113270

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene?
The IUPAC name of 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene (CID 102254760) is 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene.
What is the SMILES notation for 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene?
The canonical SMILES for 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene is CCCC#Cc1ccccc1SCOC.
What is the InChIKey of 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene?
The InChIKey is NMWWLRMHZDLDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-3-4-5-8-12-9-6-7-10-13(12)15-11-14-2/h6-7,9-10H,3-4,11H2,1-2H3.
What are the key properties of 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene?
1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene has a molecular weight of 220.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethylsulfanyl)-2-pent-1-ynylbenzene is sourced from PubChem (CID 102254760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).