1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene

C13H16S — CID 101179296

IUPAC1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene
SMILESCSc1ccccc1C#CC(C)(C)C
InChIInChI=1S/C13H16S/c1-13(2,3)10-9-11-7-5-6-8-12(11)14-4/h5-8H,1-4H3
InChIKeyFVCWNWCSDSYCSP-UHFFFAOYSA-N
MW204.34 g/mol
LogP3.81
Rot. Bonds1

About 1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene

1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene (PubChem CID 101179296) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene
PubChem CID101179296
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene
SMILESCSc1ccccc1C#CC(C)(C)C
InChIInChI=1S/C13H16S/c1-13(2,3)10-9-11-7-5-6-8-12(11)14-4/h5-8H,1-4H3
InChIKeyFVCWNWCSDSYCSP-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.81
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-methyl-4-[2-(2-methylsulfanylphenyl)ethynyl]benzene
CID 151692621
3-(2-methylsulfanylphenyl)prop-2-yne-1-thiol
CID 169486057
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
CID 169050200
3-(3,3-dimethylbut-1-ynyl)-2-fluorobenzonitrile
CID 170352587
[3-(3,3-dimethylbut-1-ynyl)-2-fluorophenyl]phosphane
CID 156800692
2-(2-methylsulfanylphenyl)benzonitrile
CID 56776794
1-(8-chlorooct-1-ynyl)-2-methylsulfanylbenzene
CID 154719003
9,10-bis(3,3-dimethylbut-1-ynyl)anthracene
CID 102219495
1-dec-3-en-1,5-diynyl-2-methylsulfanylbenzene
CID 71419140
(E)-4-[2-(3,3-dimethylbut-1-ynyl)phenyl]but-2-en-1-ol
CID 102036586
N-tert-butyl-2-methylsulfanylaniline
CID 121217265
1-[2-(3,3-dimethylbut-1-ynyl)phenyl]pentan-3-one
CID 102027612

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene (CID 101179296) is 1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene is CSc1ccccc1C#CC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene?
The InChIKey is FVCWNWCSDSYCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-13(2,3)10-9-11-7-5-6-8-12(11)14-4/h5-8H,1-4H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene?
1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene has a molecular weight of 204.34 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)-2-methylsulfanylbenzene is sourced from PubChem (CID 101179296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).