4-(4-chlorobut-2-enylsulfanyl)oxane

C9H15ClOS — CID 77051228

IUPAC4-(4-chlorobut-2-enylsulfanyl)oxane
SMILESClCC=CCSC1CCOCC1
InChIInChI=1S/C9H15ClOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h1-2,9H,3-8H2
InChIKeyKGMLVVRRYFALFA-UHFFFAOYSA-N
MW206.74 g/mol
LogP2.69
Rot. Bonds4

About 4-(4-chlorobut-2-enylsulfanyl)oxane

4-(4-chlorobut-2-enylsulfanyl)oxane (PubChem CID 77051228) has the molecular formula C9H15ClOS and a molecular weight of 206.74 g/mol. Its IUPAC name is 4-(4-chlorobut-2-enylsulfanyl)oxane.

Molecular Properties

Compound Name4-(4-chlorobut-2-enylsulfanyl)oxane
PubChem CID77051228
Molecular FormulaC9H15ClOS
Molecular Weight206.74 g/mol
Exact Mass206.05
IUPAC Name4-(4-chlorobut-2-enylsulfanyl)oxane
SMILESClCC=CCSC1CCOCC1
InChIInChI=1S/C9H15ClOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h1-2,9H,3-8H2
InChIKeyKGMLVVRRYFALFA-UHFFFAOYSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.74
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-2-enylsulfanyl)oxane?
The IUPAC name of 4-(4-chlorobut-2-enylsulfanyl)oxane (CID 77051228) is 4-(4-chlorobut-2-enylsulfanyl)oxane.
What is the SMILES notation for 4-(4-chlorobut-2-enylsulfanyl)oxane?
The canonical SMILES for 4-(4-chlorobut-2-enylsulfanyl)oxane is ClCC=CCSC1CCOCC1.
What is the InChIKey of 4-(4-chlorobut-2-enylsulfanyl)oxane?
The InChIKey is KGMLVVRRYFALFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClOS/c10-5-1-2-8-12-9-3-6-11-7-4-9/h1-2,9H,3-8H2.
What are the key properties of 4-(4-chlorobut-2-enylsulfanyl)oxane?
4-(4-chlorobut-2-enylsulfanyl)oxane has a molecular weight of 206.74 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-enylsulfanyl)oxane is sourced from PubChem (CID 77051228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).