2-methylbut-3-yn-2-ylsulfanylbenzene

C11H12S — CID 86002618

IUPAC2-methylbut-3-yn-2-ylsulfanylbenzene
SMILESC#CC(C)(C)Sc1ccccc1
InChIInChI=1S/C11H12S/c1-4-11(2,3)12-10-8-6-5-7-9-10/h1,5-9H,2-3H3
InChIKeyMFEODNFTQLJCHY-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.19
Rot. Bonds2

About 2-methylbut-3-yn-2-ylsulfanylbenzene

2-methylbut-3-yn-2-ylsulfanylbenzene (PubChem CID 86002618) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-ylsulfanylbenzene.

Molecular Properties

Compound Name2-methylbut-3-yn-2-ylsulfanylbenzene
PubChem CID86002618
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name2-methylbut-3-yn-2-ylsulfanylbenzene
SMILESC#CC(C)(C)Sc1ccccc1
InChIInChI=1S/C11H12S/c1-4-11(2,3)12-10-8-6-5-7-9-10/h1,5-9H,2-3H3
InChIKeyMFEODNFTQLJCHY-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.19
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

2-methyl-2-phenylsulfanylpropanedinitrile
CID 86164995
2,3-dimethylbut-3-en-2-ylsulfanylbenzene
CID 14947992
[1,2-bis(methylsulfanyl)-1,2,2-tris(phenylsulfanyl)ethyl]sulfanylbenzene
CID 22765410
N,N,2-trimethyl-2-phenylsulfanylpropan-1-amine
CID 141093306
trifluoromethylsulfanylbenzene;hydrate
CID 174995188
N-tert-butyl-2-methyl-2-phenylsulfanylpropan-1-amine
CID 71389612
2-phenyl-2-phenylsulfanylpropanal
CID 11042917
[(E)-2-methyl-4-phenylsulfanylbut-3-en-2-yl]sulfanylbenzene
CID 11808288
2-[(2-methylpropan-2-yl)oxy]ethynylsulfanylbenzene
CID 12714702
(E)-3,4-dichloro-2-methyl-2-phenylsulfanylbut-3-enenitrile
CID 102316796
2-methyl-2-phenylsulfanylpentan-3-one
CID 13353123
[(3S)-3-methylpent-1-yn-3-yl]benzene
CID 11708103

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-ylsulfanylbenzene?
The IUPAC name of 2-methylbut-3-yn-2-ylsulfanylbenzene (CID 86002618) is 2-methylbut-3-yn-2-ylsulfanylbenzene.
What is the SMILES notation for 2-methylbut-3-yn-2-ylsulfanylbenzene?
The canonical SMILES for 2-methylbut-3-yn-2-ylsulfanylbenzene is C#CC(C)(C)Sc1ccccc1.
What is the InChIKey of 2-methylbut-3-yn-2-ylsulfanylbenzene?
The InChIKey is MFEODNFTQLJCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-4-11(2,3)12-10-8-6-5-7-9-10/h1,5-9H,2-3H3.
What are the key properties of 2-methylbut-3-yn-2-ylsulfanylbenzene?
2-methylbut-3-yn-2-ylsulfanylbenzene has a molecular weight of 176.28 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-ylsulfanylbenzene is sourced from PubChem (CID 86002618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).