1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane

C11H18S — CID 143368041

IUPAC1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane
SMILESC=C(C)C1(C(C)=CC)CC1SC
InChIInChI=1S/C11H18S/c1-6-9(4)11(8(2)3)7-10(11)12-5/h6,10H,2,7H2,1,3-5H3
InChIKeySMHDMOVBUBQZLW-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.65
Rot. Bonds3

About 1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane

1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane (PubChem CID 143368041) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane.

Molecular Properties

Compound Name1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane
PubChem CID143368041
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane
SMILESC=C(C)C1(C(C)=CC)CC1SC
InChIInChI=1S/C11H18S/c1-6-9(4)11(8(2)3)7-10(11)12-5/h6,10H,2,7H2,1,3-5H3
InChIKeySMHDMOVBUBQZLW-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane?
The IUPAC name of 1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane (CID 143368041) is 1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane.
What is the SMILES notation for 1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane?
The canonical SMILES for 1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane is C=C(C)C1(C(C)=CC)CC1SC.
What is the InChIKey of 1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane?
The InChIKey is SMHDMOVBUBQZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-6-9(4)11(8(2)3)7-10(11)12-5/h6,10H,2,7H2,1,3-5H3.
What are the key properties of 1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane?
1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane has a molecular weight of 182.33 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-2-methylsulfanyl-1-prop-1-en-2-ylcyclopropane is sourced from PubChem (CID 143368041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).