1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene

C13H16S — CID 83935870

IUPAC1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1ccc(SCC)cc1
InChIInChI=1S/C13H16S/c1-4-11(3)10-12-6-8-13(9-7-12)14-5-2/h1,6-9,11H,5,10H2,2-3H3
InChIKeyZNHVVENSUCRHLP-UHFFFAOYSA-N
MW204.34 g/mol
LogP3.61
Rot. Bonds4

About 1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene

1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene (PubChem CID 83935870) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene.

Molecular Properties

Compound Name1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene
PubChem CID83935870
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1ccc(SCC)cc1
InChIInChI=1S/C13H16S/c1-4-11(3)10-12-6-8-13(9-7-12)14-5-2/h1,6-9,11H,5,10H2,2-3H3
InChIKeyZNHVVENSUCRHLP-UHFFFAOYSA-N
XLogP3.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.61
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-but-3-ynyl-4-ethylsulfanylbenzene
CID 83935869
2-[(4-ethylsulfanylphenyl)methyl]-3-methylbutan-1-ol
CID 116931016
1-(4-ethylsulfanylphenyl)butan-2-ol
CID 91658585
4-(2-methylbut-3-ynyl)pyridine
CID 83929898
2-[(4-ethylsulfanylphenyl)methyl]butan-1-amine
CID 116930905
2-[1-(4-ethylsulfanylphenyl)propan-2-yl]-3-methyloxirane
CID 83935899
(4-ethylsulfanylphenyl)methanamine
CID 12842467
2-(aminomethyl)-4-(4-ethylsulfanylphenyl)-3-methylbutan-1-ol
CID 83935827
2-[(4-ethylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 141061743
[2-(4-ethylphenyl)-1-(4-ethylsulfanylphenyl)ethyl]hydrazine
CID 106850564
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
(4-ethylsulfanylphenyl)methanediamine
CID 116939199

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene?
The IUPAC name of 1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene (CID 83935870) is 1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene.
What is the SMILES notation for 1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene?
The canonical SMILES for 1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene is C#CC(C)Cc1ccc(SCC)cc1.
What is the InChIKey of 1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene?
The InChIKey is ZNHVVENSUCRHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-4-11(3)10-12-6-8-13(9-7-12)14-5-2/h1,6-9,11H,5,10H2,2-3H3.
What are the key properties of 1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene?
1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene has a molecular weight of 204.34 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-4-(2-methylbut-3-ynyl)benzene is sourced from PubChem (CID 83935870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).