(1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane

C13H18S — CID 130196552

IUPAC(1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane
SMILESC#CC(C)S/C(C)=C1/CCCCC1=C
InChIInChI=1S/C13H18S/c1-5-11(3)14-12(4)13-9-7-6-8-10(13)2/h1,11H,2,6-9H2,3-4H3/b13-12-
InChIKeyBGAJDGXQKVJGPZ-SEYXRHQNSA-N
MW206.35 g/mol
LogP4.15
Rot. Bonds2

About (1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane

(1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane (PubChem CID 130196552) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is (1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane.

Molecular Properties

Compound Name(1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane
PubChem CID130196552
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name(1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane
SMILESC#CC(C)S/C(C)=C1/CCCCC1=C
InChIInChI=1S/C13H18S/c1-5-11(3)14-12(4)13-9-7-6-8-10(13)2/h1,11H,2,6-9H2,3-4H3/b13-12-
InChIKeyBGAJDGXQKVJGPZ-SEYXRHQNSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane?
The IUPAC name of (1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane (CID 130196552) is (1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane.
What is the SMILES notation for (1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane?
The canonical SMILES for (1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane is C#CC(C)S/C(C)=C1/CCCCC1=C.
What is the InChIKey of (1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane?
The InChIKey is BGAJDGXQKVJGPZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H18S/c1-5-11(3)14-12(4)13-9-7-6-8-10(13)2/h1,11H,2,6-9H2,3-4H3/b13-12-.
What are the key properties of (1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane?
(1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane has a molecular weight of 206.35 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-but-3-yn-2-ylsulfanylethylidene)-2-methylidenecyclohexane is sourced from PubChem (CID 130196552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).