(Z)-1-propylsulfanylbut-1-en-3-yne

C7H10S — CID 12590165

IUPAC(Z)-1-propylsulfanylbut-1-en-3-yne
SMILESC#C/C=C\SCCC
InChIInChI=1S/C7H10S/c1-3-5-7-8-6-4-2/h1,5,7H,4,6H2,2H3/b7-5-
InChIKeyRADQRASXVHVJDY-ALCCZGGFSA-N
MW126.22 g/mol
LogP2.28
Rot. Bonds3

About (Z)-1-propylsulfanylbut-1-en-3-yne

(Z)-1-propylsulfanylbut-1-en-3-yne (PubChem CID 12590165) has the molecular formula C7H10S and a molecular weight of 126.22 g/mol. Its IUPAC name is (Z)-1-propylsulfanylbut-1-en-3-yne.

Molecular Properties

Compound Name(Z)-1-propylsulfanylbut-1-en-3-yne
PubChem CID12590165
Molecular FormulaC7H10S
Molecular Weight126.22 g/mol
Exact Mass126.05
IUPAC Name(Z)-1-propylsulfanylbut-1-en-3-yne
SMILESC#C/C=C\SCCC
InChIInChI=1S/C7H10S/c1-3-5-7-8-6-4-2/h1,5,7H,4,6H2,2H3/b7-5-
InChIKeyRADQRASXVHVJDY-ALCCZGGFSA-N
XLogP2.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-propylsulfanylbut-1-en-3-yne?
The IUPAC name of (Z)-1-propylsulfanylbut-1-en-3-yne (CID 12590165) is (Z)-1-propylsulfanylbut-1-en-3-yne.
What is the SMILES notation for (Z)-1-propylsulfanylbut-1-en-3-yne?
The canonical SMILES for (Z)-1-propylsulfanylbut-1-en-3-yne is C#C/C=C\SCCC.
What is the InChIKey of (Z)-1-propylsulfanylbut-1-en-3-yne?
The InChIKey is RADQRASXVHVJDY-ALCCZGGFSA-N. The full InChI is InChI=1S/C7H10S/c1-3-5-7-8-6-4-2/h1,5,7H,4,6H2,2H3/b7-5-.
What are the key properties of (Z)-1-propylsulfanylbut-1-en-3-yne?
(Z)-1-propylsulfanylbut-1-en-3-yne has a molecular weight of 126.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-propylsulfanylbut-1-en-3-yne is sourced from PubChem (CID 12590165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).