(Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne

C9H14S — CID 12607742

IUPAC(Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne
SMILESCCSC#C/C=C(/C)CC
InChIInChI=1S/C9H14S/c1-4-9(3)7-6-8-10-5-2/h7H,4-5H2,1-3H3/b9-7-
InChIKeyIXBRGBYKQQDFKD-CLFYSBASSA-N
MW154.28 g/mol
LogP3.06
Rot. Bonds2

About (Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne

(Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne (PubChem CID 12607742) has the molecular formula C9H14S and a molecular weight of 154.28 g/mol. Its IUPAC name is (Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne.

Molecular Properties

Compound Name(Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne
PubChem CID12607742
Molecular FormulaC9H14S
Molecular Weight154.28 g/mol
Exact Mass154.08
IUPAC Name(Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne
SMILESCCSC#C/C=C(/C)CC
InChIInChI=1S/C9H14S/c1-4-9(3)7-6-8-10-5-2/h7H,4-5H2,1-3H3/b9-7-
InChIKeyIXBRGBYKQQDFKD-CLFYSBASSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.28
LogP ≤ 53.06
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 (Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne?
The IUPAC name of (Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne (CID 12607742) is (Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne.
What is the SMILES notation for (Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne?
The canonical SMILES for (Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne is CCSC#C/C=C(/C)CC.
What is the InChIKey of (Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne?
The InChIKey is IXBRGBYKQQDFKD-CLFYSBASSA-N. The full InChI is InChI=1S/C9H14S/c1-4-9(3)7-6-8-10-5-2/h7H,4-5H2,1-3H3/b9-7-.
What are the key properties of (Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne?
(Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne has a molecular weight of 154.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-ethylsulfanyl-4-methylhex-3-en-1-yne is sourced from PubChem (CID 12607742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).