3-methylbut-3-en-2-ylsulfanylcyclobutane

C9H16S — CID 59882019

IUPAC3-methylbut-3-en-2-ylsulfanylcyclobutane
SMILESC=C(C)C(C)SC1CCC1
InChIInChI=1S/C9H16S/c1-7(2)8(3)10-9-5-4-6-9/h8-9H,1,4-6H2,2-3H3
InChIKeyIJTSAHFTWOESFW-UHFFFAOYSA-N
MW156.29 g/mol
LogP3.24
Rot. Bonds3

About 3-methylbut-3-en-2-ylsulfanylcyclobutane

3-methylbut-3-en-2-ylsulfanylcyclobutane (PubChem CID 59882019) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is 3-methylbut-3-en-2-ylsulfanylcyclobutane.

Molecular Properties

Compound Name3-methylbut-3-en-2-ylsulfanylcyclobutane
PubChem CID59882019
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name3-methylbut-3-en-2-ylsulfanylcyclobutane
SMILESC=C(C)C(C)SC1CCC1
InChIInChI=1S/C9H16S/c1-7(2)8(3)10-9-5-4-6-9/h8-9H,1,4-6H2,2-3H3
InChIKeyIJTSAHFTWOESFW-UHFFFAOYSA-N
XLogP3.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cycloheptylsulfanylpropanoic acid
CID 82925938
2-methyl-3-prop-1-en-2-ylsulfanylbut-1-ene
CID 145079564
tris(2-cyclohexylsulfanylpropanoate);methyltin(3+)
CID 157157777
3-methylbut-3-en-2-ylcyclopropane
CID 91068451
but-3-en-2-ylsulfanylcyclopentane
CID 59882078
(2S)-2-cyclopentylsulfanyl-N-(methylcarbamoyl)propanamide
CID 7398190
(2S)-N-(4-acetamidophenyl)-2-cyclopentylsulfanylpropanamide
CID 7395629
1-cyclohexylsulfanylethanamine
CID 22450260
1-bromoethylsulfanylcyclohexane
CID 70102575
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-cyclopentylsulfanylpropanamide
CID 2481427
2-cyclopentylsulfanyl-1-(4-fluorophenyl)propan-1-one
CID 55025258
2-cyclohexylsulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 23887511

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-en-2-ylsulfanylcyclobutane?
The IUPAC name of 3-methylbut-3-en-2-ylsulfanylcyclobutane (CID 59882019) is 3-methylbut-3-en-2-ylsulfanylcyclobutane.
What is the SMILES notation for 3-methylbut-3-en-2-ylsulfanylcyclobutane?
The canonical SMILES for 3-methylbut-3-en-2-ylsulfanylcyclobutane is C=C(C)C(C)SC1CCC1.
What is the InChIKey of 3-methylbut-3-en-2-ylsulfanylcyclobutane?
The InChIKey is IJTSAHFTWOESFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S/c1-7(2)8(3)10-9-5-4-6-9/h8-9H,1,4-6H2,2-3H3.
What are the key properties of 3-methylbut-3-en-2-ylsulfanylcyclobutane?
3-methylbut-3-en-2-ylsulfanylcyclobutane has a molecular weight of 156.29 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-en-2-ylsulfanylcyclobutane is sourced from PubChem (CID 59882019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).