1-methyl-4-prop-2-ynoxysulfanylbenzene

C10H10OS — CID 171799856

IUPAC1-methyl-4-prop-2-ynoxysulfanylbenzene
SMILESC#CCOSc1ccc(C)cc1
InChIInChI=1S/C10H10OS/c1-3-8-11-12-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3
InChIKeyASINVXJNYVEWKD-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.65
Rot. Bonds3

About 1-methyl-4-prop-2-ynoxysulfanylbenzene

1-methyl-4-prop-2-ynoxysulfanylbenzene (PubChem CID 171799856) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 1-methyl-4-prop-2-ynoxysulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-prop-2-ynoxysulfanylbenzene
PubChem CID171799856
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name1-methyl-4-prop-2-ynoxysulfanylbenzene
SMILESC#CCOSc1ccc(C)cc1
InChIInChI=1S/C10H10OS/c1-3-8-11-12-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3
InChIKeyASINVXJNYVEWKD-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene
CID 175113707
1-methyl-4-pentadec-14-ynoxysulfanylbenzene
CID 162744447
1-methyl-4-prop-2-ynylsulfanylbenzene
CID 11030151
1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene
CID 163396766
2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethanol
CID 142608079
3-bromoprop-1-yne;1,4-xylene
CID 175263887
1-methyl-4-(phenylsulfanyloxymethyl)benzene
CID 10014085
3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol
CID 142478648
4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane
CID 170714659
3-[(4-methylphenyl)sulfanyloxymethyl]oxetan-3-ol
CID 138555414
3-[(4-methylphenyl)sulfanyloxymethyl]hexanenitrile
CID 166903010
4-(4-methylphenyl)sulfanyloxy-3-phenylbutanenitrile
CID 153371127

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-prop-2-ynoxysulfanylbenzene?
The IUPAC name of 1-methyl-4-prop-2-ynoxysulfanylbenzene (CID 171799856) is 1-methyl-4-prop-2-ynoxysulfanylbenzene.
What is the SMILES notation for 1-methyl-4-prop-2-ynoxysulfanylbenzene?
The canonical SMILES for 1-methyl-4-prop-2-ynoxysulfanylbenzene is C#CCOSc1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-prop-2-ynoxysulfanylbenzene?
The InChIKey is ASINVXJNYVEWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-3-8-11-12-10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3.
What are the key properties of 1-methyl-4-prop-2-ynoxysulfanylbenzene?
1-methyl-4-prop-2-ynoxysulfanylbenzene has a molecular weight of 178.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-prop-2-ynoxysulfanylbenzene is sourced from PubChem (CID 171799856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).