(Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne

C11H18S — CID 87160349

IUPAC(Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne
SMILESC#CC(C)C(SC)/C(C)=C\CC
InChIInChI=1S/C11H18S/c1-6-8-10(4)11(12-5)9(3)7-2/h2,8-9,11H,6H2,1,3-5H3/b10-8-
InChIKeyUNOKGDCEHZEESL-NTMALXAHSA-N
MW182.33 g/mol
LogP3.34
Rot. Bonds4

About (Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne

(Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne (PubChem CID 87160349) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is (Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne.

Molecular Properties

Compound Name(Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne
PubChem CID87160349
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name(Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne
SMILESC#CC(C)C(SC)/C(C)=C\CC
InChIInChI=1S/C11H18S/c1-6-8-10(4)11(12-5)9(3)7-2/h2,8-9,11H,6H2,1,3-5H3/b10-8-
InChIKeyUNOKGDCEHZEESL-NTMALXAHSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne?
The IUPAC name of (Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne (CID 87160349) is (Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne.
What is the SMILES notation for (Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne?
The canonical SMILES for (Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne is C#CC(C)C(SC)/C(C)=C\CC.
What is the InChIKey of (Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne?
The InChIKey is UNOKGDCEHZEESL-NTMALXAHSA-N. The full InChI is InChI=1S/C11H18S/c1-6-8-10(4)11(12-5)9(3)7-2/h2,8-9,11H,6H2,1,3-5H3/b10-8-.
What are the key properties of (Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne?
(Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne has a molecular weight of 182.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,5-dimethyl-4-methylsulfanyloct-5-en-1-yne is sourced from PubChem (CID 87160349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).